{"id":161530,"date":"2018-12-14T06:18:51","date_gmt":"2018-12-13T22:18:51","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=161530"},"modified":"2018-12-14T18:02:57","modified_gmt":"2018-12-14T10:02:57","slug":"x%e5%b0%84%e7%ba%bf%e5%90%b8%e6%94%b6%e8%b0%b1%e5%9c%a8%e5%a4%9a%e7%9b%b8%e5%82%ac%e5%8c%96%e4%b8%ad%e7%9a%84%e5%ba%94%e7%94%a8","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=161530","title":{"rendered":"\u5e72\u8d27\uff1aX\u5c04\u7ebf\u5438\u6536\u8c31\uff08XAFS\uff09\u5728\u591a\u76f8\u50ac\u5316\u4e2d\u7684\u5e94\u7528"},"content":{"rendered":"

\u4ece\u4e0a\u4e16\u7eaa\u4e03\u5341\u5e74\u4ee3\u5f00\u59cb\uff0c\u57fa\u4e8e\u540c\u6b65\u8f90\u5c04\u7684X\u5c04\u7ebf\u5438\u6536\u8c31\u5b66\u6280\u672f\u9010\u6e10\u53d1\u5c55\u6210\u719f\u8d77\u6765\uff0c\u5e76\u8fc5\u901f\u6210\u4e3a\u7814\u7a76\u51dd\u805a\u6001\u7269\u8d28\u7ed3\u6784\u7684\u65b0\u5de5\u5177\uff0c\u5c24\u5176\u662f\u5728\u591a\u76f8\u50ac\u5316\u9886\u57df\u6709\u91cd\u8981\u5e94\u7528\u3002\u5176\u4e2d\uff0cX\u5c04\u7ebf\u7cbe\u7ec6\u7ed3\u6784\u5438\u6536\u8c31\uff08XAFS\uff09,\u5305\u62ec\u8fd1\u8fb9\u5438\u6536\u7ed3\u6784\uff08XANES\uff09\u548c\u62d3\u5c55\u8fb9\u5438\u6536\u7ed3\u6784\uff08EXAFS\uff09\uff0c\u5df2\u7ecf\u6210\u4e3a\u6750\u6599\u79d1\u5b66\u548c\u50ac\u5316\u9886\u57df\u91cd\u8981\u7684\u8868\u5f81\u5de5\u5177\u3002XAFS\u6280\u672f\u5bf9\u4e2d\u5fc3\u5438\u6536\u539f\u5b50\u7684\u5c40\u57df\u7ed3\u6784\u548c\u5316\u5b66\u73af\u5883\u5341\u5206\u654f\u611f\uff0c\u56e0\u800c\u80fd\u591f\u5728\u539f\u5b50\u5c3a\u5ea6\u4e0a\u8868\u5f81\u67d0\u539f\u5b50\u90bb\u8fd1\u51e0\u4e2a\u914d\u4f4d\u58f3\u5c42\u7684\u7ed3\u6784\u4fe1\u606f\uff0c\u5982\u914d\u4f4d\u539f\u5b50\u7684\u79cd\u7c7b\u3001\u914d\u4f4d\u6570\u3001\u65e0\u5e8f\u5ea6\u3001\u4e0e\u4e2d\u5fc3\u539f\u5b50\u7684\u8ddd\u79bb\u3001\u6c27\u5316\u6001\u7b49\u3002\u9664\u4e86\u540c\u6b65\u8f90\u5c04\u6280\u672f\u5916\uff0c\u8367\u5149XAFS\u4e5f\u53ef\u4ee5\u7528\u4e8e\u7814\u7a76\u767e\u4e07\u5206\u4e4b\u51e0\u4f4e\u6d53\u5ea6\u7684\u6837\u54c1\u548c\u51e0\u4e2a\u539f\u5b50\u5c42\u539a\u5ea6\u7684\u8584\u819c\u6837\u54c1\uff0c\u78c1XAFS\u7528\u4e8e\u7814\u7a76\u6750\u6599\u7684\u7535\u5b50\u81ea\u65cb\u72b6\u6001\uff0c\u9ad8\u6e29\u548c\u9ad8\u538b\u7684\u539f\u4f4dXAFS\u7814\u7a76\u6750\u6599\u7684\u76f8\u53d8\u8fc7\u7a0b\uff0c\u7a7a\u95f4\u5206\u8fa8XAFS\u7814\u7a76\u6750\u6599\u7684\u5fae\u533a\u7ed3\u6784,\u65f6\u95f4\u5206\u8fa8XAFS\u7814\u7a76\u53cd\u5e94\u7684\u52a8\u529b\u5b66\u7b49\u3002<\/p>\n

1.XAFS\u7684\u53d1\u5c55<\/p>\n

\u745e\u5178Siegbahn\u548cStenstrom\u57281916\u9996\u6b21\u53d1\u5c55\u51fa\u771f\u7a7aX\u5c04\u7ebf\u5149\u8c31\uff0c\u89c1\u56fe1a\u30021920\u5e74\uff0cFricke\u9996\u6b21\u5728\u5b9e\u9a8c\u4e2d\u89c2\u6d4b\u5230\u9009\u5b9a\u539f\u5b50\u7684\u7cbe\u7ec6\u7ed3\u6784\u5438\u6536K\u8fb9[15]<\/sup>\uff0cHertz\u5728\u540c\u5e74\u89c2\u6d4b\u5230\u4e86\u9009\u5b9a\u539f\u5b50\u7684L\u8fb9\u30021931\u5e74\uff0cHanawalt\u901a\u8fc7XAS\u7cbe\u7ec6\u7ed3\u6784\u8c31\u89c2\u6d4b\u5230\u4e86\u6837\u54c1\u7684\u5316\u5b66\u548c\u7269\u7406\u6001\u3002\u5c06XAFS\u5149\u8c31\u7f6e\u4e8e\u6444\u5f71\u5e95\u7247\uff0c\u89c1\u56fe1b\u3002\u4ed6\u7528XAFS\u8868\u5f81\u6837\u54c1\u5728\u56fa\u76f8\u548c\u6db2\u76f8\u7684\u4e0d\u540c\u7cbe\u7ec6\u7ed3\u6784\uff0c\u8bc1\u660e\u4e86\u7269\u8d28\u5728\u5206\u5b50\u5f62\u5f0f\u7684\u5347\u534e\u8fc7\u7a0b\uff0c\u8bf8\u5982\uff084Assolid<\/sub>\u00a0\u2192 (As4<\/sub>)gas<\/sub>\uff09\u6216AsCl3<\/sub>\uff0c\u89c1\u56fe1c\u3002\u63a5\u7740\uff0c\u4ed6\u89c2\u6d4b\u53d1\u73b0\uff0cZn\u3001Hg\u3001Xe\u548cKr\u7684\u5355\u539f\u5b50\u84b8\u6c7d\uff0c\u89c1\u56fe1d\uff0c\u6ca1\u6709\u4e8c\u7ea7\u7ed3\u6784\u3002\u57281931-1932\uff0cKronig\u57fa\u4e8e\u957f\u57ce\u6709\u5e8f\u7cfb\u7edf\u7b2c\u4e00\u6b21\u5c1d\u8bd5\u4ece\u7406\u8bba\u4e0a\u89e3\u91caXAS\u8c31\u7cbe\u7ec6\u7ed3\u6784\uff0c\u5c06\u6676\u4f53\u4e2d\u7684XAFS\u632f\u8361\u5f52\u7ed3\u4e3a\u6001\u5bc6\u5ea6\u7684\u5f71\u54cd\u3002\u7136\u800c\u7531\u4e8e\u5047\u8bbe\u7684\u9519\u8bef\uff0c\u8fd9\u4e2a\u7406\u8bba\u662f\u4e0d\u5b8c\u6574\u7684\uff0c\u5b83\u65e0\u6cd5\u89e3\u91ca\u5728\u6c14\u4f53\u3001\u6db2\u4f53\u3001\u6eb6\u6db2\u548c\u975e\u6676\u5f62\u56fa\u4f53\u4e2d\u89c2\u6d4b\u5230\u7684EXAFS\u4fe1\u53f7\u3002\u76f4\u52301932\uff0cKronig\u53d7Hanawalt\u5b9e\u9a8c\u542f\u53d1\uff0c\u57fa\u4e8e\u77ed\u7a0b\u6709\u5e8f\u63d0\u51fa\u4e86\u4e00\u5957\u89e3\u91ca\u53cc\u539f\u5b50\u5206\u5b50\u7cbe\u7ec6\u7ed3\u6784\u8c31\u7684\u65b0\u7406\u8bba\u3002\u8be5\u7406\u8bba\u5c06XAFS\u7684\u632f\u8361\u7ed3\u6784\u5f52\u56e0\u4e8e\u5468\u56f4\u539f\u5b50\u5bf9\u5149\u7535\u5b50\u8dc3\u8fc1\u77e9\u9635\u5143\u7684\u5f71\u54cd\u3002\u5c3d\u7ba1\u8be5\u7406\u8bba\u65e0\u6cd5\u63d0\u4f9b\u6837\u54c1\u5438\u6536\u539f\u5b50\u5c40\u57df\u7ed3\u6784\u7684\u5b9a\u91cf\u4fe1\u606f\uff0c\u5b83\u4ecd\u63ed\u793a\u4e86XAFS\u7684\u57fa\u672c\u6982\u5ff5\u3002\u4e00\u76f4\u4ece\u4e0a\u4e16\u7eaa\u4e09\u5341\u5e74\u4ee3\u5230\u516d\u5341\u5e74\u4ee3\uff0cXAFS\u4ecd\u53ea\u662f\u4e00\u4e2a\u5149\u8c31\u5b66\u7684\u4e00\u4e2a\u5174\u8da3\uff0c\u5e76\u6ca1\u6709\u771f\u6b63\u6210\u4e3a\u4e00\u9879\u91cd\u8981\u7684\u8868\u5f81\u6280\u672f\u3002\u5728\u5927\u591a\u6570\u7814\u7a76\u4e2d\uff0c\u8ba8\u8bba\u4ec5\u9650\u4e8e\u5217\u51fa\u7ed9\u5b9a\u6750\u6599\u7cbe\u7ec6\u7ed3\u6784\u7684\u6700\u5927\u503c\u548c\u6700\u5c0f\u503c\uff0c\u5e76\u5c06\u8fd9\u4e9b\u503c\u4e0e\u4e0d\u540c\u7406\u8bba\u7684\u9884\u6d4b\u503c\u76f8\u6bd4\u8f83\uff0c\u65e0\u6cd5\u63d0\u53d6\u5b9a\u91cf\u4fe1\u606f\uff0c\u53ea\u80fd\u83b7\u5f97\u5b9a\u91cf\u7ed3\u8bba\u3002<\/p>\n

\u5728\u4e0a\u4e16\u7eaa\u516d\u5341\u5e74\u4ee3\uff0cXAFS\u4eea\u5668\u53d6\u5f97\u91cd\u5927\u7a81\u7834\u3002\u5546\u4e1a\u884d\u5c04\u4eea\u5f97\u4ee5\u6539\u8fdb\uff0c\u56e0\u800c\u5728\u4ecd\u7528\u7a7f\u6b27\u5a77X\u5c04\u7ebf\u7ba1\u4f5c\u5149\u6e90\uff0c\u4e5f\u53ef\u4ee5\u83b7\u5f97\u66f4\u9ad8\u8d28\u91cf\u7684\u5438\u6536\u8c31\u3002\u501f\u52a9\u6539\u8fdb\u7684\u4eea\u5668\uff0cVan Nordstrand\u9996\u6b21\u5e94\u7528XANES\u4e8e\u50ac\u5316\u7814\u7a76\u30021971\u5e74Sayers\u3001Stern\u548cLytle\u505a\u51fa\u4e86\u5f00\u521b\u6027\u5de5\u4f5c\uff0c\u4ed6\u4eec\u5bf9k\u7a7a\u95f4\u7684\u8c31\u56fe\u505a\u5085\u91cc\u53f6\u53d8\u6362\uff0c\u6210\u529f\u5730\u628a\u4e0d\u540c\u539f\u5b50\u914d\u4f4d\u58f3\u5c42\u7684\u4fe1\u53f7\u5206\u79bb\u4e86\u5f00\u6765\u3002\u4ed6\u4eec\u80fd\u591f\u4eceEXAFS\u8c31\u4e2d\u83b7\u53d6\u5230\u6676\u76f8\u548c\u975e\u6676\u76f8Ge\u7684\u5b9a\u91cf\u4fe1\u606f\u3002\u6b64\u9879\u5de5\u4f5c\u662fEXAFS\u4e2d\u7684\u5f00\u521b\u6027\u5de5\u4f5c\uff0c\u572870\u5e74\u4ee3\uff0c\u4ed6\u4eec\u57fa\u4e8eGreen\u51fd\u6570\u548c\u677e\u997c\u6a21\u578b\u6563\u5c04\u52bf\u8fdb\u884c\u4e86\u8fdb\u4e00\u6b65\u63a8\u6f14\u3002\u4ece1970\u5f00\u59cb\uff0cEXAFS\u548cXANES\u9010\u6e10\u6210\u4e3a\u4e86\u63a2\u6d4b\u672a\u77e5\u7cfb\u7edf\u7ed3\u6784\u548c\u7535\u5b50\u6784\u578b\u7684\u91cd\u8981\u5de5\u5177\uff0c\u8fd9\u4e3b\u8981\u5f52\u529f\u4e8e\u540c\u6b65\u8f90\u5c04\u6280\u672f\u7684\u5e94\u7528\u3002\u540c\u6b65\u8f90\u5c04\u5177\u6709\u9ad8\u4eae\u5ea6\u3001\u5927\u8303\u56f4\u8fde\u7eed\u6ce2\u957f\u53ef\u8c03\u3001\u5f88\u597d\u7684\u504f\u632f\u6027\u548c\u5f88\u5c0f\u7684\u53d1\u5c04\u89d2\u7684\u4f18\u8d8a\u7279\u70b9\u30021974\u5e74Stern\u7b49\u9996\u6b21\u7528\u540c\u6b65\u8f90\u5c04\u5149\u6e90\u91c7\u96c6XAFS\u8c31\u3002\u968f\u7740\u539f\u4f4dXAFS\u6280\u672f\u7684\u53d1\u5c55\uff0cEXAFS\u548cXANES\u6210\u4e3a\u7814\u7a76\u50ac\u5316\u9886\u57df\u7684\u5173\u952e\u6280\u672f\u3002<\/p>\n

\u56fe1.XAFS\u793a\u610f\u56fe\u3002<\/p>\n

\"\"<\/p>\n

\uff08a\uff09XAFS\u539f\u7406\u56fe\uff1b(b)XAFS\u7535\u955c\u56fe\uff1b(c)\u56fa\u6001\u548c\u6c14\u6001AsCl3<\/sub>\u8c31\u56fe\uff1b(d)\u56fa\u6001\u548c\u6c14\u6001Zn\u8c31\u56fe\u3002<\/p>\n

2.XAFS\u7684\u539f\u7406<\/p>\n

2.1 \u5355\u6563\u5c04\u8fd1\u4f3c<\/p>\n

XAFS\u7684\u4ea7\u751f\u539f\u7406\u4e3a\uff1a\u7269\u8d28\u5bf9X\u5c04\u7ebf\u7684\u5438\u6536\u662f\u4e00\u4e2a\u5149\u7535\u79bb\u8fc7\u7a0b\uff0c\u539f\u5b50\u5438\u6536X\u5149\u5b50\u540e\uff0c\u5185\u5c42\u7535\u5b50\u88ab\u6fc0\u53d1\u51fa\u6765\uff0c\u5f62\u6210\u5411\u5916\u51fa\u5c04\u7684\u5149\u7535\u5b50\u6ce2.\u6b64\u6ce2\u5728\u5411\u5916\u4f20\u64ad\u8fc7\u7a0b\u4e2d\uff0c\u53d7\u5230\u90bb\u8fd1\u539f\u5b50\u7684\u4f5c\u7528\u800c\u88ab\u6563\u5c04\uff0c\u6563\u5c04\u6ce2\u4e0e\u51fa\u5c04\u6ce2\u7684\u76f8\u4e92\u5e72\u6d89\u6539\u53d8\u4e86\u539f\u5b50\u7684\u7535\u5b50\u7ec8\u6001\u6ce2\u51fd\u6570\uff0c\u5bfc\u81f4\u5728\u9ad8\u80fd\u4fa7\u539f\u5b50\u5bf9X\u5c04\u7ebf\u7684\u5438\u6536\u51fa\u73b0\u632f\u8361\u73b0\u8c61\uff0c\u89c1\u56fe2\u3002\u4e3a\u4e86\u4ece\u5438\u6536\u622a\u9762\u4e2d\u5206\u79bb\u51fa\u7ed3\u6784\u4fe1\u606f\uff0c\u5b9a\u4e49EXAFS\u5149\u8c31\u51fd\u6570\u03c7<\/i><\/em>\u4e3a\u7684\u03bc<\/i><\/em>(E<\/i><\/em>)\u9707\u8361\u90e8\u5206\uff0c\u53ef\u8868\u793a\u4e3a\uff1a<\/p>\n

\u03c7<\/i><\/em>(k<\/i><\/em>) = [\u03bc<\/i><\/em>(k<\/i><\/em>) – \u03bc<\/i><\/em>0<\/sub>(k<\/i><\/em>)]\/\u03bc<\/i><\/em>0<\/sub>(k<\/i><\/em>) \u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0(1)<\/p>\n

k<\/i><\/em>\u4e3a\u5149\u7535\u5b50\u6ce2\u77e2\u91cf\uff0c\u53ef\u8868\u793a\u4e3a\uff1a<\/p>\n

k<\/i><\/em>\u00a0= \"\"\u00a0= \"\"\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0(2)<\/p>\n

\u5176\u4e2d\uff0cm<\/i><\/em>\u548cE<\/i><\/em>f<\/sub>\u662f\u5149\u7535\u5b50\u7684\u8d28\u91cf\u548c\u52a8\u80fd\uff0c\u4e3a\u5165\u5c04\u5149\u5b50\u7684\u80fd\u91cf\uff0cE<\/i><\/em>b<\/sub>\u662f\u5149\u7535\u5b50\u7684\u7ed3\u5408\u80fd\u3002<\/p>\n

\u5728\u5355\u6563\u5c04\u7406\u8bba\u67b6\u6784\u4e2d\uff0c\u03c7<\/i><\/em>(k<\/i><\/em>)\u51fd\u6570\u53ef\u8868\u793a\u4e3a\uff1a<\/p>\n

k\u03c7<\/i><\/em>(k<\/i><\/em>) =\"\" \u00a0\u00a0(3)<\/p>\n

\u8be5\u5f0f\u4e3a\u6807\u51c6EXAFS\u516c\u5f0f\u3002\u516c\u5f0f\u4e2d\uff0cS<\/i><\/em>0<\/sub>2<\/sup>\u4e3a\u632f\u5e45\u8870\u51cf\u56e0\u5b50\uff0c\u03bb<\/i><\/em>\u662f\u5149\u7535\u5b50\u5e73\u5747\u81ea\u7531\u7a0b\uff0c\u6c42\u548ci<\/i><\/em>\u4e3a\u5438\u6536\u539f\u5b50\u5468\u56f4\u4e0d\u540c\u914d\u4f4d\u58f3\u5c42\u6c42\u548c\uff0cA<\/i><\/em>i<\/i><\/sub><\/em>(k<\/i><\/em>)\u662f\u6563\u5c04\u539f\u5b50\u7684\u632f\u5e45\u51fd\u6570\uff0c\u03c6i<\/i><\/em>\u662f\u8026\u5408\u5438\u9644\/\u6563\u5c04\u539f\u5b50\u7684\u76f8\u51fd\u6570\uff0cN<\/i><\/em>i<\/i><\/sub><\/em>\u662f\u914d\u4f4d\u6570\uff0cr<\/i><\/em>i<\/i><\/sub><\/em>\u662f\u5438\u6536\u539f\u5b50\u4e0e\u6563\u5c04\u539f\u5b50\u4e4b\u95f4\u7684\u8ddd\u79bb\uff0c\u03c3<\/i><\/em>i<\/i><\/sub><\/em>\u662f\u5b9a\u91cf\u8868\u793a\u70ed\u7535\u6d41\u58f3\u5c42\u65e0\u5e8f\u5ea6\u7684Debye-Waller\u7cfb\u6570\u3002\u6bcf\u4e2a\u58f3\u5c42\uff0c\u03c3<\/i><\/em>i<\/i><\/sub><\/em>\u5305\u62ec\u539f\u5b50\u70ed\u8fd0\u52a8\uff08\u03c3<\/i><\/em>i,<\/i><\/sub><\/em>T<\/sub>\uff09\u7684\u52a8\u6001\u9879\u548c\u7ed3\u6784\u65e0\u5e8f\u5ea6\uff08\u03c3<\/i><\/em>i,<\/i><\/sub><\/em>D<\/sub>\uff09\u7684\u9759\u6001\u9879\uff0c\u53ef\u8868\u793a\u4e3a\uff1a<\/p>\n

\u03c3<\/i><\/em>i<\/i><\/sub><\/em>2<\/i><\/sup><\/em>\u00a0= <\/i><\/sub><\/em>\u03c3<\/i><\/em>i,<\/i><\/sub><\/em>D<\/sub>2<\/sup>\u00a0+ \u03c3<\/i><\/em>i,<\/i><\/sub><\/em>T<\/sub>2<\/sup>\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\uff084\uff09<\/p>\n

Sayers\u3001Stern\u548cLytle\u9996\u6b21\u63d0\u51faEXAFS\u6d4b\u5f97\u7684Debye-Waller\u7cfb\u6570\u7684\u53cc\u91cd\u5185\u6db5\uff0c\u5e76\u5b9a\u91cf\u63ed\u793a\u4e86EXAFS\u4e2d\u6676\u76f8\u548c\u975e\u6676\u76f8Ge\u7684\u4e0d\u540c\u3002\u516c\u5f0f4\u5728\u50ac\u5316\u7814\u7a76\u4e2d\u8d77\u7740\u91cd\u8981\u4f5c\u7528\uff0c\u56e0\u4e3a\u65e0\u5e8f\u5ea6\u662f\u6750\u6599\u4e2d\u7684\u91cd\u8981\u53c2\u6570\u3002\u516c\u5f0f3\u5728\u5982\u4e0b\u60c5\u51b5\u6210\u7acb\uff1a\uff081\uff09\u5355\u6563\u5c04\u8def\u5f84\u5728EXAFS\u4fe1\u53f7\u4e2d\u5360\u4e3b\u5bfc\uff1b\u6bcf\u4e2a\u58f3\u5c42\u952e\u957f\u7684\u5bf9\u5206\u5e03\u51fd\u6570\u53ef\u4ee5\u7528\u9ad8\u65af\u51fd\u6570e<\/i><\/em>(-2<\/sup>k<\/i><\/sup><\/em>2<\/sup>\u03c3i2<\/i><\/sup><\/em>)<\/sup>\u8868\u8fbe\u3002EXAFS\u6807\u51c6\u516c\u5f0f\uff08\u516c\u5f0f3\uff09\u53c2\u6570\u5316\u4e86\u6a21\u62df\u5438\u6536\u539f\u5b50\u9644\u8fd1\u5c40\u57df\u539f\u5b50\u7ed3\u6784\u3002EXAFS\u4fe1\u53f7\u7684\u9707\u8361\u7ed3\u6784\u53d6\u51b3\u4e8e\u5438\u6536\u539f\u5b50\u548c\u6563\u5c04\u539f\u5b50\u4e4b\u95f4\u7684\u8ddd\u79bb\u548c\u5149\u7535\u5b50\u7ed3\u5408\u80fdE<\/i><\/em>b<\/i><\/sub><\/em>\uff08\u516c\u5f0f2\uff09\uff0c\u5b83\u5728sin(2kr<\/i><\/em>i<\/i><\/sub><\/em>)\u9879\u4e2d\u6709\u6240\u8868\u8fbe\u3002EXAFS\u5b9e\u9a8c\u77ed\u7a0b\u7531\u6307\u6570\u9879e<\/i><\/em>(-2<\/sup>ri\/\u03bb<\/i><\/sup><\/em>)<\/sup>\u8868\u793a\uff0c\u5b83\u5305\u62ec\u4e86\u6838\u7a7a\u7a74\u7684\u6709\u9650\u5bff\u547d\u548c\u5149\u7535\u5b50\u6709\u9650\u5e73\u5747\u81ea\u7531\u7a0b\uff08\u03bb<\/i><\/em>\uff09\u3002\u5e72\u6d89\u6ce2\u5f3a\u5ea6\u901a\u8fc7\u80cc\u666f\u6563\u5c04\u632f\u5e45A<\/i><\/em>i<\/i><\/sub><\/em>(k<\/i><\/em>)\u548c\u914d\u4f4d\u6570N<\/i><\/em>i<\/i><\/sub><\/em>\u53d6\u51b3\u4e8e\u90bb\u8fd1\u539f\u5b50\u7684\u7c7b\u578b\u548c\u6570\u76ee\u3002\u7ed3\u6784\u53c2\u6570N<\/i><\/em>i<\/i><\/sub><\/em>\uff0cr<\/i><\/em>i<\/i><\/sub><\/em>\u548c\u03c3<\/i><\/em>i<\/i><\/sub><\/em>2<\/i><\/sup><\/em>\u53ef\u901a\u8fc7\u6700\u5c0f\u4e8c\u4e58\u6cd5\u83b7\u5f97\u3002\u901a\u8fc7\u8003\u5bdf\u5b9e\u9a8c\u6837\u54c1\u70b9k<\/i><\/em>j<\/i><\/sub><\/em>\uff0c\u6700\u5c0f\u5316\u5b9e\u9a8c\u548c\u6a21\u578bk<\/i><\/em>n<\/i><\/sup><\/em>\u03c7(k<\/i><\/em>j<\/i><\/sub><\/em>)\u51fd\u6570\u7684\u5dee\u5f02\u3002\u6700\u5c0f\u5316\u65e2\u53ef\u4ee5\u5728k<\/i><\/em>\u7a7a\u95f4\u5b8c\u6210\uff0c\u4e5f\u53ef\u4ee5\u901a\u8fc7Fourier\u53d8\u6362\u51fd\u6570R<\/i><\/em>\u7a7a\u95f4\u8868\u8fbe\u3002\u5bf9\u4e8e\u6bcf\u4e2a\u914d\u4f4d\u58f3\u5c42\uff0c\u914d\u4f4d\u6570\u3001\u539f\u5b50\u95f4\u8ddd\u548c\u70ed\u529b\u5b66\u7cfb\u6570\u90fd\u53ef\u4ee5\u5728EXAFS\u7814\u7a76\u4e2d\u83b7\u5f97\u3002\u6839\u636eNyquist\u539f\u7406\uff0c\u4f18\u5316\u53c2\u6570\u4e2d\u7684\u6700\u5927\u6570\u76ee\uff08n<\/i><\/em>ind<\/sub>\uff09\u7531k<\/i><\/em>\u7a7a\u95f4\u95f4\u9694\uff08\u0394k<\/i><\/em>\uff09\u548cR<\/i><\/em>\u7a7a\u95f4\u95f4\u9694\uff08\u0394R<\/i><\/em>\uff09\u5b9a\u4e49\uff0c\u53ef\u4ee5\u8868\u793a\u4e3a\uff1a<\/p>\n

n<\/i><\/em>ind<\/sub>\u00a0= 2\u0394k<\/i><\/em>\u0394R\/\u03c0<\/i><\/em>\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\uff085\uff09<\/p>\n

\u56fe2.\u5355\u91cd\u548c\u591a\u91cd\u539f\u5b50\u6563\u5c04\u793a\u610f\u56fe\u3002<\/p>\n

\"\"<\/p>\n

2.2\u00a0\u591a\u91cd\u6563\u5c04\u7406\u8bba<\/p>\n

\u6807\u51c6EXAFS\u516c\u5f0f\uff08\u516c\u5f0f3\uff09\u4ec5\u8003\u8651\u4e86\u5355\u6563\u5c04\u8fd1\u4f3c\u3002\u5b83\u4ec5\u5047\u5b9a\u5149\u7535\u5b50\u7684\u7ec8\u6001\u53ea\u53d7\u5230\u8fd1\u90bb\u539f\u5b50\u7684\u5355\u6563\u5c04\u8fc7\u7a0b\u7684\u5f71\u54cd\u3002\u7136\u800c\uff0c\u5982\u679c\u5149\u7535\u5b50\u6ce2\u5728\u4f20\u64ad\u5230\u5438\u6536\u539f\u5b50\u524d\u88ab\u591a\u4e2a\u8fd1\u90bb\u539f\u5b50\u591a\u6b21\u6563\u5c04\uff0c\u8fd9\u6837\u5355\u6563\u5c04\u8fd1\u4f3c\u5c06\u4e0d\u80fd\u9002\u7528\uff0c\u800c\u5fc5\u987b\u8003\u8651\u591a\u91cd\u6563\u5c04\u7684\u5f71\u54cd\u3002\u5c24\u5176\u662f\u5bf9\u4e8e\u591a\u4e2a\u4e2a\u539f\u5b50\u5448\u76f4\u7ebf\u6216\u8fd1\u4f3c\u76f4\u7ebf\u6392\u5217\u7684\u8def\u5f84\uff0c\u5176\u591a\u91cd\u6563\u5c04\u7684\u8d21\u732e\u751a\u81f3\u4f1a\u6bd4\u9ad8\u58f3\u5c42\u5355\u6563\u5c04\u7684\u8d21\u732e\u8fd8\u5927\u3002Lee\u548cPendry\u9996\u6b21\u5bf9\u591a\u91cd\u6563\u5c04EXAFS\u4f5c\u51fa\u7406\u8bba\u8bba\u8ff0\uff0c\u4ed6\u4eec\u628a\u591a\u91cd\u6563\u5c04\u7684\u8d21\u732e\u6309\u5176\u6709\u6548\u8def\u5f84\u957f\u5ea6\u8fdb\u884c\u5206\u7c7b\u3002Rehr\u548cAlbers\u53d1\u5c55\u4e86\u57fa\u4e8e\u683c\u6797\u51fd\u6570\u4f20\u64ad\u5b50\u53ef\u5206\u79bb\u8868\u793a\u7684\u8def\u5f84\u5c55\u5f00\u65b9\u6cd5\uff0c\u514b\u670d\u4e86\u4ee5\u5f80\u7684\u591a\u91cd\u6563\u5c04\u7406\u8bba\u8ba1\u7b97\u65b9\u9762\u7684\u4e3b\u8981\u56f0\u96be\u3002<\/p>\n

\u7136\u800c\uff0c\u5c3d\u7ba1\u5728\u591a\u76f8\u50ac\u5316\u4e2d\uff0c\u5355\u6563\u5c04\u7406\u8bba\u8db3\u591f\u83b7\u5f97\u8868\u9762\u6d3b\u6027\u7269\u79cd\u7684\u7ed3\u6784\u548c\u53c2\u6570\uff0c\u7136\u800c\u5728\u6709\u4e9b\u5b9e\u4f8b\u4e2d\uff0c\u591a\u91cd\u6563\u5c04\u7406\u8bba\u7684\u8d21\u732e\u662f\u5f88\u5fc5\u8981\u7684\uff0c\u5e76\u5e94\u5305\u62ec\u5728EXAFS\u6570\u636e\u5206\u6790\u4e2d\u3002\u5f53\u8ba8\u8bba\u4e00\u4e2a\u4e09\u4f53\u8def\u5f84\uff08\u4e00\u4e2a\u5438\u9644\u539f\u5b50A\u548c\u5b83\u7684\u4e24\u4e2a\u8fd1\u90bb\u539f\u5b50B\u548cC\uff09\u65f6\uff0c\u9664\u4e86\u7ecf\u5178\u7684\u4e24\u4f53\u5355\u6563\u5c04\u8d21\u732e\uff08A \u2192 B \u2192 A\u548cA \u2192 C \u2192 A\uff09\uff0c\u4e5f\u9700\u8981\u8003\u8651\u5230\u591a\u91cd\u6563\u5c04\u8d21\u732e\uff08A\u2192 B \u2192 C \u2192 A\uff09\u3002\u4e09\u4f53\u591a\u91cd\u6563\u5c04\u8d21\u732e\u6b63\u6bd4\u4e8ecos(\u03b8<\/i><\/em>)\uff0c\u03b8<\/i><\/em>\u4e3aA-B-C\u89d2\u3002\u8fd9\u8868\u660e\u539f\u5b50\u5171\u7ebf\u6392\u5217\uff08B-A-C\u6216A-B-C\uff09\u5927\u5927\u589e\u5f3a\u4e86\u591a\u91cd\u6563\u5c04\u8d21\u732e\uff0c\u79f0\u4e4b\u4e3a\u906e\u853d\u6548\u5e94\u3002<\/p>\n

\u591a\u91cd\u6563\u5c04\u7406\u8bba\u7684\u53d1\u5c55\u662f\u73b0\u4ee3XAFS\u7406\u8bba\u6210\u529f\u7684\u5173\u952e\u6b65\u9aa4\u3002\u8be5\u7406\u8bba\u53ef\u4ee5\u540c\u65f6\u5904\u7406EXAFS\u548cXANES\u3002\u5173\u952e\u95ee\u9898\u662f\u6536\u655b\u6027\uff0c\u5373\u9700\u8981\u591a\u5c11\u9879\uff0c\u5b83\u4eec\u662f\u4ec0\u4e48\u3002\u8fdb\u4e00\u6b65\u7814\u7a76\u8868\u660e\u4f4e\u91cd\u6216\u591a\u91cd\u6563\u5c04\u7406\u8bba\u90fd\u4e0d\u80fd\u4ee4\u4eba\u6ee1\u610f\u3002\u8ba1\u7b97\u591a\u91cd\u6563\u5c04\u7406\u8bba\u5230\u66f4\u9ad8\u9636\u4e3b\u8981\u6709\u4e09\u79cd\u4e3b\u8981\u7684\u8ba1\u7b97\u56f0\u96be\uff1a\uff081\uff09\u9700\u8981\u9ad8\u80fd\u7684\u9ad8\u89d2\u52a8\u91cf\u57fa\u5e95\uff1b\uff082\uff09\u591a\u91cd\u6563\u5c04\u8def\u5f84\u7684\u6307\u6570\u6027\u589e\u52a0\uff1b\uff083\uff09\u9700\u8981\u591a\u91cd\u6563\u5c04Debye-Waller\u7cfb\u6570\u3002<\/p>\n

3.EXAFS\u6570\u636e\u5904\u7406<\/p>\n

\u57fa\u4e8e\u5355\u6563\u5c04\u7406\u8bba\uff0c\u5904\u7406EXAFS\u6570\u636e\u5206\u6790\u7684\u4ee3\u7801\u6709Michalowicz\u53d1\u5c55\u7684EXAFS pour le Mac\uff0cKlementev\u53d1\u5c55\u7684Viper\uff0cRSXAP\uff0cSEDEM\uff0cNPI\u548cXAS\u3002\u8fd9\u4e9b\u4ee3\u7801\u88ab\u5e7f\u6cdb\u5e94\u7528\u4e8e\u03c7<\/i><\/em>(k<\/i><\/em>)\u3002\u8fc7\u53bb\u51e0\u5e74\uff0c\u4e5f\u6709\u57fa\u4e8e\u591a\u91cd\u6563\u5c04\u7406\u8bba\u7684GNXAS\uff0cEXCURVE\u548cFEFF\u7b49\u3002EXAFS\u6807\u51c6\u7684\u6570\u636e\u5206\u6790\u8fc7\u7a0b\u4e00\u822c\u5305\u62ec\u6d88\u9664\u566a\u97f3\u3001\u8fb9\u524d\u80cc\u666f\u6263\u9664\u3001\u6570\u636e\u5f52\u4e00\u5316\u3001k<\/i><\/em>\u7a7a\u95f4\u8f6c\u6362\u3001Fourier\u53d8\u6362\u5230R<\/i><\/em>\u7a7a\u95f4\u3001\u53cdFourier\u53d8\u6362\u548c\u66f2\u7ebf\u62df\u5408\u4e03\u4e2a\u6b65\u9aa4\u3002<\/p>\n

\u6d88\u9664\u566a\u97f3\u3002\u566a\u97f3\u662f\u6307\u7531\u4e8e\u5355\u8272\u5668\u4e2d\u4e0d\u6b63\u5e38\u7684\u53cd\u5c04\u4fe1\u53f7\u6216\u6837\u54c1\u4e2d\u7684\u884d\u5c04\u4fe1\u53f7\u3002XAFS\u8c31\u7ecf\u5e38\u5e26\u6709\u4e00\u4e9b\u5f02\u5e38\u5c16\u9510\u7684\u5047\u4fe1\u53f7\u5cf0\uff0c\u8fd9\u4e9b\u5c16\u5cf0\u751a\u81f3\u4f1a\u6bd4EXAFS\u4fe1\u53f7\u7684\u5e45\u5ea6\u5f3a\u5f97\u591a\uff0c\u4f1a\u5728Fourier\u53d8\u6362\u8c31\u4e0a\u4ea7\u751f\u9b3c\u5cf0\u3002\u56e0\u6b64\uff0c\u9700\u8981\u5728\u8fdb\u4e00\u6b65\u6570\u636e\u5904\u7406\u524d\u6d88\u9664\u4e00\u4e9b\u5f71\u54cd\u592a\u5927\u7684\u5047\u4fe1\u53f7\u3002\u6d88\u9664\u65b9\u6cd5\u662f\u5bf9\u5047\u4fe1\u53f7\u524d\u540e\u7684\u6570\u636e\u505a\u591a\u9879\u5f0f\u62df\u5408\u6765\u5185\u63d2\u5047\u4fe1\u53f7\u533a\u57df\u5185\u7684\u6570\u636e\u3002<\/p>\n

\u8fb9\u524d\u80cc\u666f\u6263\u9664\u3002\u5728\u5206\u6790EXAFS\u6570\u636e\u65f6\uff0c\u7814\u7a76\u4eba\u5458\u901a\u5e38\u53ea\u5173\u6ce8\u5438\u6536\u8fb9\u540e\u7684\u6570\u636e\uff0c\u800c\u5bf9\u5438\u6536\u8fb9\u524d\u7684\u6570\u636e\u4e0d\u751a\u5173\u6ce8\uff0c\u4e00\u822c\u7528Victoreen\u7ecf\u9a8c\u516c\u5f0f\uff1a<\/p>\n

\u03bc\u03bd<\/sub>(E<\/i><\/em>) = aE<\/i><\/em>-3<\/sup>\u00a0+ bE<\/i><\/em>-4<\/sup>\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0(6)<\/p>\n

\u6216\u7528\u4fee\u6b63\u540e\u7684Victoreen\u7ecf\u9a8c\u516c\u5f0f\uff1a<\/p>\n

\u03bc\u03bd<\/sub>(E<\/i><\/em>) = aE<\/i><\/em>-3<\/sup>\u00a0+ bE<\/i><\/em>-4<\/sup>\u00a0+ c<\/i><\/em>\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0(7)<\/p>\n

\u5f97\u5230\u8fb9\u524d\u5438\u6536\u80cc\u666f\u3002\u62df\u5408\u8fb9\u524d\u6570\u636e\uff0c\u518d\u5916\u63a8\u5230\u8fb9\u540e\u7684\u5438\u6536\u80cc\u666f\u3002<\/p>\n

\u6570\u636e\u5f52\u4e00\u5316\u3002\u8fd9\u662f\u6307\u628a\u4e0d\u540c\u6837\u54c1\u6d4b\u5f97\u7684\u5438\u6536\u7cfb\u6570\u7edf\u4e00\u5230\u540c\u4e00\u6807\u51c6\uff0c\u6765\u62b5\u6d88\u56e0\u6837\u54c1\u91cf\u5dee\u5f02\u6240\u5e26\u6765\u7684\u5f71\u54cd\uff0c\u5f52\u4e00\u5316\u516c\u5f0f\u4e3a\uff1a<\/p>\n

\u03c7<\/i><\/em>(E<\/i><\/em>) = \u00a0\u00a0\"\"\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0(8)<\/p>\n

\u5176\u4e2d\uff0c\u0394\u03bc(E<\/i><\/em>0<\/sub>)\u4e3a\u5438\u6536\u8fb9\u4f4d\u7f6e\u7684\u201c\u8fb9\u9636\u201d\u9ad8\u5ea6\u3002\u8fb9\u524d\u548c\u8fb9\u540e\u51e0\u767eeV\u7684\u6570\u636e\u7528\u4f4e\u6b21\u591a\u9879\u5f0f\u5206\u522b\u8fdb\u884c\u62df\u5408\uff0c\u5916\u63a8\u5230E<\/i><\/em>0<\/sub>\u4f4d\u7f6e\uff0c\u4e24\u7ebf\u5728E<\/i><\/em>0<\/sub>\u7684\u5dee\u503c\u662f\u8fb9\u9636\u0394\u03bc(E<\/i><\/em>0<\/sub>)\u3002<\/p>\n

k\u7a7a\u95f4\u8f6c\u6362\u3002E<\/i><\/em>\u7a7a\u95f4\u7684EXAFS\u6570\u636e\u03c7<\/i><\/em>(E<\/i><\/em>)\u901a\u8fc7\uff1a<\/p>\n

k<\/i><\/em>\u00a0= [2m<\/i><\/em>(E<\/i><\/em>\u00a0– E<\/i><\/em>0<\/sub>)\/E<\/i><\/em>2<\/sup>]1\/2<\/sup>\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0(9)<\/p>\n

\u4e3a\u4e86\u8865\u507f\u4fe1\u53f7\u5728\u9ad8k<\/i><\/em>\u90e8\u5206\u7684\u8870\u51cf\uff0c\u03c7<\/i><\/em>(k<\/i><\/em>)\u9700\u8981\u8fdb\u884ck<\/i><\/em>n<\/i><\/sup><\/em>\u7684\u52a0\u6743\u3002<\/p>\n

Fourier\u53d8\u6362\u5230R<\/i><\/em>\u7a7a\u95f4\u3002\u5bf9\u7ecf\u8fc7k<\/i><\/em>n<\/i><\/sup><\/em>\u52a0\u6743\u7684\u66f2\u7ebf\u4f5cFourier\u53d8\u6362\uff0c\u628a\u6570\u636e\u8f6c\u5316\u5230R<\/i><\/em>\u7a7a\u95f4\u3002\u901a\u5e38EXAFS\u5206\u6790\u4e2d\u8bbe\u5b9a\u0394k<\/i><\/em>\u00a0= 0.005 nm\u3002\u4eceR<\/i><\/em>\u7a7a\u95f4\u8c31\u4e2d\u53ef\u5f97\u5230\u8fd1\u90bb\u539f\u5b50\u7684\u5f84\u5411\u5206\u5e03\u4ee5\u53ca\u5404\u58f3\u5c42\u8fd1\u90bb\u539f\u5b50\u5bf9XAFS\u6570\u636e\u7684\u8d21\u732e\u3002<\/p>\n

\u53cdFourier\u53d8\u6362\u3002\u5c06R<\/i><\/em>\u7a7a\u95f4\u4e2d\u7684\u914d\u4f4d\u58f3\u5c42\u5cf0\u53cd\u53d8\u6362\u56dek<\/i><\/em>\u7a7a\u95f4\uff0c\u53ef\u4ee5\u628a\u6307\u5b9a\u58f3\u5c42\u7684\u632f\u8361\u4fe1\u53f7\u4ece\u539f\u8c31\u56fe\u4e2d\u5206\u79bb\u51fa\u6765\uff0c\u63d0\u4f9b\u62df\u5408\u8fc7\u7a0b\u4ece\u4e2d\u89e3\u51fa\u7ed3\u6784\u4fe1\u606f\u3002<\/p>\n

\u66f2\u7ebf\u62df\u5408\u3002\u5c06\u5355\u4e00\u58f3\u5c42\u7684\u632f\u8361\u4fe1\u53f7\u5206\u79bb\u51fa\u6765\u540e\uff0c\u53ef\u4ee5\u7528EXAFS\u57fa\u672c\u516c\u5f0f\uff08\u516c\u5f0f3\uff09\u62df\u5408\u51fa\u5b9a\u91cf\u7684\u7ed3\u6784\u53c2\u6570\u3002\u5728\u62df\u5408\u4e4b\u524d\u5fc5\u987b\u5148\u83b7\u53d6\u632f\u5e45\u548c\u76f8\u79fb\u51fd\u6570\uff0c\u8fd9\u4e9b\u51fd\u6570\u53ef\u4ee5\u901a\u8fc7\u5904\u7406\u6807\u51c6\u5316\u5408\u7269\u7684\u5b9e\u6d4b\u8c31\u5f97\u5230,\u6216\u901a\u8fc7\u7406\u8bba\u8ba1\u7b97\u5f97\u5230\u3002<\/p>\n

4.XANES\u6570\u636e\u5904\u7406<\/p>\n

\u7531\u4e8e\u5438\u6536\u8fb9\u9644\u8fd1\u7684\u5149\u7535\u5b50\u5e73\u5747\u81ea\u7531\u7a0b\u8fdc\u9ad8\u4e8eEXAFS\u533a\u57df\u53d1\u5c04\u51fa\u7684\u5149\u7535\u5b50\u5e73\u5747\u81ea\u7531\u7a0b\uff0c\u56e0\u6b64\u5b8c\u6574\u7684\u591a\u91cd\u6563\u5c04\u7406\u8bba\u662f\u552f\u4e00\u53ef\u80fd\u5206\u6790XANES\u6570\u636e\u7684\u65b9\u6cd5\u3002Frascati\u8bfe\u9898\u7ec4\u9996\u6b21\u53d1\u5c55\u51fa\u53ef\u5e94\u7528\u7684\u591a\u91cd\u6563\u5c04\u7b97\u6cd5\uff0cCONTINUUM\u3002\u5176\u4ed6\u7b97\u6cd5\u8fd8\u6709FEFF-8\u3001FEFF-9\u3001FDMNES\u3001Wien2k\u3001PARATEC\u3001BigDFT\u3001SPRKKR\u3001PY-LMTO-LSDA\u3001XKDQ\u2026\u2026\u8fd9\u4e9b\u7b97\u6cd5\u7279\u70b9\u603b\u7ed3\u5982\u88681\uff1a<\/p>\n

\u88681 XANES\u4ee3\u7801\u548c\u7279\u70b9\u603b\u7ed3\u3002<\/p>\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n
\n

code<\/p>\n<\/td>\n

\n

method<\/p>\n<\/td>\n

\n

PBC<\/p>\n<\/td>\n

\n

cluster<\/p>\n<\/td>\n

\n

MT<\/p>\n<\/td>\n

\n

FP<\/p>\n<\/td>\n

\n

SCP<\/p>\n<\/td>\n

\n

fit<\/p>\n<\/td>\n

\n

relax<\/p>\n<\/td>\n<\/tr>\n

\n

CONTINUUM<\/p>\n<\/td>\n

\n

MST<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n<\/tr>\n

\n

MXAN<\/p>\n<\/td>\n

\n

MST<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n<\/tr>\n

\n

FEFF-8<\/p>\n<\/td>\n

\n

MST<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n<\/tr>\n

\n

XKDQ<\/p>\n<\/td>\n

\n

MST<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n<\/tr>\n

\n

StoBe<\/p>\n<\/td>\n

\n

LCAO<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n<\/tr>\n

\n

FDMNES<\/p>\n<\/td>\n

\n

MST\/FDM<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n<\/tr>\n

\n

PARATEC<\/p>\n<\/td>\n

\n

PP+PW<\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n<\/tr>\n

\n

PY-LMTO-LSDA<\/p>\n<\/td>\n

\n

LMTO<\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n<\/tr>\n

\n

WIEN2k<\/p>\n<\/td>\n

\n

LAPW<\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n<\/tr>\n

\n

SPRKKR<\/p>\n<\/td>\n

\n

KKR<\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n<\/tr>\n

\n

ORCA<\/p>\n<\/td>\n

\n

LCMO<\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

X<\/p>\n<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

MST=\u591a\u91cd\u6563\u5c04\u7406\u8bba\uff1bLCAO=\u539f\u5b50\u8f68\u9053\u7ebf\u6027\u7ec4\u5408\uff1bFDM=\u6709\u9650\u5dee\u5206\u6cd5\uff1bPP=\u8d5d\u52bf\u6cd5\uff1bPW=\u5e73\u9762\u6ce2\u6cd5\uff1bLMTO=Muffin-Tin\u8f68\u9053\u7ebf\u6027\u7ec4\u5408\u65b9\u6cd5\uff1bLAPW=\u7ebf\u6027\u7f00\u52a0\u5e73\u9762\u6ce2\uff1bKKR=Korringa, Kohn, Rostoker\u8ba1\u7b97\uff1bLCMO=\u5206\u5b50\u8f68\u9053\u7ebf\u6027\u7ec4\u5408\u6cd5\uff1bPBC=\u5468\u671f\u8fb9\u754c\u6cd5\uff1bMT=Muffin tin\uff1bFP=\u5168\u7535\u52bf\u6cd5\uff1bSCF=\u81ea\u6d3d\u573a\uff1bFit=\u6570\u636e\u62df\u5408\u53c2\u6570\u5339\u914d\u6a21\u62df\u5149\u8c31\uff1brelax=\u5728\u8ba1\u7b97XANES\u5149\u8c31\u524d\u4f18\u5316\u7ed3\u6784\u3002<\/p>\n

5.XAFS\u5728\u591a\u76f8\u50ac\u5316\u4e2d\u7684\u5e94\u7528<\/p>\n

EXAFS\u5bf9\u50ac\u5316\u5242\u7684\u7814\u7a76\u8d77\u59cb\u4e8e\u65e0\u8d1f\u8f7d\u6790\u51fa\u76f8\uff0c\u8fd9\u662f\u56e0\u4e3a\u5b83\u4ee3\u8868\u4e86\u6d3b\u6027\u8d1f\u8f7d\u76f8\u7684\u6a21\u578b\u6750\u6599\u3002\u7531\u4e8e\u5b83\u4eec\u7684\u975e\u6676\u76f8\u6027\uff0cEXAFS\u8c31\u662f\u5224\u5b9a\u5438\u6536\u539f\u5b50\u9644\u8fd1\u5c40\u57df\u7ed3\u6784\u7684\u552f\u4e00\u7ed3\u6784\u6280\u672f\u3002\u56fe3\u663e\u793a\u4e86\u975e\u8d1f\u8f7d\u76f8\u7684EXAFS\u3002Fourier\u7b2c\u4e00\u58f3\u5c42\u4f4d\u4e8e1.6 \u00c5\uff0c\u4ee3\u8868\u5176\u5b83\u58f3\u5c42\u7684\u66f4\u5f31\u548c\u66f4\u590d\u6742\u4f4d\u7684\u5cf0\u4f4d\u4e8e\u66f4\u957f\u7684\u8ddd\u79bb\uff08\u4e24\u4e2a\u5cf0\u4f4d\u4e8e2.7 \u00c5\u548c3.2\u00c5\uff09\u3002Troitskii\u7b49\u57fa\u4e8ePd2+<\/sup>\u591a\u6838\u7f9f\u57fa\u7edc\u5408\u7269\uff0c\u63d0\u51fa\u62df\u5408\u6570\u636e\u7684\u7ed3\u6784\u6a21\u578b\u3002Pd2+<\/sup>\u7684\u5c40\u57df\u73af\u5883\u5305\u62ecPdO4<\/sub>\u7684\u5e73\u9762\u534f\u8c03\u65b9\uff0cPdO4<\/sub>\u5355\u5143\u6709\u4e24\u4e2aO1a<\/sub>\u6216\u4e00\u4e2a\u4f4d\u4e8e\u6865\u4f4d\u7684O1b<\/sub>\u8fde\u63a5\uff0c\u4f59\u4e0b\u7684Pd-O\u952e\u8fde\u63a5\u4e86OH\u5b98\u80fd\u56e2\u3002\u4e3a\u4e86\u9650\u5236EXAFS\u62df\u5408\u7684\u81ea\u7531\u53c2\u6570\uff0c\u9700\u8981\u4f5c\u51fa\u5982\u4e0b\u9650\u5236\uff1a\u4e09\u4e2aPd\u539f\u5b50\uff08Pd0<\/sub>\uff0cPd1<\/sub>\u548cPd2<\/sub>\uff09\u548c\u516d\u4e2a\u6c27\u539f\u5b50\uff08O1a<\/sub>\uff0cO1b<\/sub>\uff0cO1c<\/sub>\u53ca\u5176\u7b49\u4ef7\u7269\uff09\u88ab\u9650\u5236\u5728\u540c\u4e00\u5e73\u9762\u4e0a\u3002\u56e0\u4e3a\u6ca1\u6709\u663e\u8457\u7684\u591a\u91cd\u6563\u5c04\u8def\u5f84\uff0c\u5305\u62ecPd0<\/sub>\u548cPd1<\/sub>\u6216Pd0<\/sub>\u548cPd2<\/sub>\uff0c\u51e0\u4f55\u7ed3\u6784\u8fd1\u4f3c\u4e0d\u5f71\u54cd\u62df\u5408\u7ed3\u679c\u3002\u62df\u5408\u6570\u636e\u7684\u5b9a\u91cf\u7ed3\u679c\u8bc1\u660e\u4e86Troitskii\u7684\u7ed3\u6784\u6a21\u578b\uff0c\u5e76\u4e14\u8868\u793a\u6790\u51fa\u76f8\u7684\u672c\u8d28\u662f[Pd(OH)2<\/sub>]n<\/i><\/sub><\/em>\u80f6\u4f53\uff0c\u5b83\u5177\u6709\u9ad8\u5c40\u57df\u6709\u5e8f\u6027\u548c\u5f31\u7684\u957f\u7a0b\u6709\u5e8f\u3002<\/p>\n

\u56fe3.<\/p>\n

\"\"<\/p>\n

\uff08a\uff09Pd(OH)2<\/sub>\u7406\u8bba\u6a21\u578b\uff1b\u7070\u8272\u4e3aPd\u539f\u5b50\uff0c\u7ea2\u8272\u4e3aO\u539f\u5b50[Russ. Chem. Bull. 1995,44<\/i><\/em>, 1822]\u3002\uff08b\uff09R-\u7a7a\u95f4Fourier\u53d8\u6362\u6a21[Langmuir\u00a02010, 26<\/i><\/em>, 11204]\u3002\uff08c\uff09R-\u7a7a\u95f4Fourier\u53d8\u6362\u865a\u6570\u90e8\u5206[Langmuir\u00a02010, 26<\/i><\/em>, 11204]\u3002<\/p>\n

XAFS\u662f\u8bc1\u660e\u5355\u539f\u5b50\u50ac\u5316\u5242\u6700\u6709\u5229\u7684\u8bc1\u636e\uff0c\u662f\u7403\u5dee\u7535\u955c\u7684\u5b8c\u7f8e\u8865\u5145\u3002\u7535\u955c\u53ea\u80fd\u7ed9\u51fa\u5c40\u57df\u4fe1\u606f\uff0c\u800cXAFS\u7ed9\u51fa\u7edf\u8ba1\u5e73\u5747\u6982\u5ff5\u3002\u51e0\u4e4e\u662f\u5355\u539f\u5b50\u50ac\u5316\u5242\u5fc5\u4e0d\u53ef\u5c11\u7684\u8868\u5f81\u624b\u6bb5\uff0c\u89c1\u56fe4\u3002<\/p>\n

\u56fe4.<\/p>\n

\"\"<\/p>\n

\uff08a\uff090.5% Fe\u00a9SiO2 [Science, 2014, 344, 616-619]\u3002\uff08b\uff09Au\/C-AR[Science 2017, 355, 1399\u20131403]\u3002\uff08c\uff09Pt\/MoS2<\/sub>\u00a0[Nature Nanotechnol. 2018, 13, 411-417]\u3002\uff08d\uff09Pt1<\/sub>\/FeOx<\/sub>\u00a0[Nature Chem.\u00a02011, 3, 634-641]\u3002\uff08e\uff09MN4<\/sub>C4<\/sub>\uff08M=Co, Ni\uff09[Nature Catal. 2018, 1, 63-72]\u3002<\/p>\n

6.EXAFS\u7684\u4f18\u52bf\u53ca\u5c40\u9650\u6027<\/p>\n

XAFS\u6280\u672f\u5728\u591a\u76f8\u50ac\u5316\u4e2d\u6709\u91cd\u8981\u5e94\u7528\uff0c\u5b83\u5177\u6709\u5982\u4e0b\u4f18\u70b9\uff1a\u4e0d\u4f9d\u8d56\u4e8e\u6676\u4f53\u7ed3\u6784\uff0c\u53ef\u7528\u4e8e\u5927\u91cf\u7684\u975e\u6676\u6001\u6750\u6599\u7684\u7814\u7a76\uff1b\u4e0d\u53d7\u5176\u5b83\u5143\u7d20\u7684\u5e72\u6270\uff0c\u53ef\u5bf9\u540c\u4e00\u6750\u6599\u6240\u542b\u7684\u4e0d\u540c\u7684\u5143\u7d20\u5206\u522b\u7814\u7a76;\uff1b\u53ef\u6d4b\u5f97\u914d\u4f4d\u539f\u5b50\u7684\u79cd\u7c7b\u3001\u914d\u4f4d\u6570\u4e0e\u5438\u6536\u539f\u5b50\u7684\u95f4\u8ddd\u7b49\u53c2\u6570;\uff1b\u80fd\u591f\u5206\u6790\u4f4e\u6d53\u5ea6\u7684\u6837\u54c1\uff0c\u6d53\u5ea6\u53ef\u4f4e\u5230\u51e0\u4e2appm\u3002\u7136\u800c\uff0cXAFS\u4e5f\u5b58\u5728\u4e00\u5b9a\u7684\u5c40\u9650\u6027\uff1a\u7531\u4e8e\u7ed3\u6784\u548c\u70ed\u65e0\u5e8f\u7684\u5f71\u54cd\uff0c\u96be\u4e8e\u5f97\u52305\u00c5\u4ee5\u4e0a\u9ad8\u914d\u4f4d\u58f3\u5c42\u7684\u4fe1\u606f\uff1b\u96be\u4ee5\u9884\u6d4b\u5927\u9897\u7c92\u91d1\u5c5e\u539f\u5b50\u56e2\u7c07\u7684\u5f62\u72b6\u3002\u5f53\u539f\u5b50\u5468\u56f4\u76f8\u90bb\u4e24\u58f3\u5c42\u8ddd\u79bb\u57280.5 \u00c5\u6216\u66f4\u5c0f\u65f6\uff0cFourier\u53d8\u6362\u65e0\u6cd5\u5c06\u5176\u5b8c\u5168\u5206\u5f00\uff0c\u91c7\u7528\u591a\u5c42\u62df\u5408\uff0c\u5176\u7ed3\u679c\u53ef\u9760\u6027\u4e0d\u4e00\u5b9a\u4f7f\u4eba\u6ee1\u610f\u6b64\u5916\uff0c\u6d4b\u5f97\u7684\u7ed3\u6784\u53c2\u6570\u662f\u6240\u6709\u5438\u6536\u539f\u5b50\u7684\u5e73\u5747\u503c\uff0c\u7531\u4e8e\u6d3b\u6027\u4f4d\u7684\u7ed3\u6784\u548c\u5f62\u6001\u591a\u6837\u5316\uff0c\u65e0\u6cd5\u5b8c\u5168\u9274\u522b\u50ac\u5316\u53cd\u5e94\u6d3b\u6027\u4e2d\u5fc3\u3002<\/p>\n

\u5176\u4e2d\uff0c\u5728XAFS\u6280\u672f\u4e2d\uff0c\u7814\u7a76\u4eba\u5458\u666e\u904d\u5e94\u7528\u0394XANES\u6cd5\u4e8e\u63a2\u6d4b\u50ac\u5316\u5242\u8868\u9762\u5438\u9644\u7269\u79cd\u7684\u5438\u9644\u4f4d\u70b9\u3002\u0394XANES\u6cd5\u662f\u57fa\u4e8e\u5047\u8bbe\u4e24\u4e2aXANES\u8c31\u4e2d\u6240\u6709\u76f8\u540c\u7684\u8d21\u732e\u53ef\u4ee5\u901a\u8fc7\u5dee\u5206\u53bb\u6389\uff0c\u53ef\u8868\u793a\u4e3a\uff1a<\/p>\n

\u0394\u03bc<\/i><\/em>\u00a0= \u03bc<\/i><\/em>(1) – \u03bc<\/i><\/em>(2) \u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0(10)<\/p>\n

\u4f8b\u5982\uff0c\u5bf9\u4e8e\u8d1f\u8f7d\u578bPt\u57fa\u50ac\u5316\u5242\uff0c\u5438\u9644\u524d\u540eXANES\u8c31\u03bc<\/i><\/em>\u5206\u522b\u4e3a\u03bc<\/i><\/em>(1)\u548c\u03bc<\/i><\/em>(2)\uff0c\u5176XANES\u8c31\u5dee\u5f02\u53ef\u8868\u793a\u4e3a\u0394\u03bc<\/i><\/em>\uff0c\u53ef\u4ee5\u8fdb\u4e00\u6b65\u8868\u793a\u4e3a\uff1a<\/p>\n

\u0394\u03bc<\/i><\/em>\u00a0= \u03bc<\/i><\/em>(Ad\/M) – \u03bc<\/i><\/em>(M) = \u0394\u03bc<\/i><\/em>o<\/sub>\u00a0+ \u0394(\u03bc<\/i><\/em>o<\/sub>\u25aa\u03c7<\/i><\/em>M-M<\/sub>) + \u03bc<\/i><\/em>oAd\/M<\/sub>\u25aa\u03c7<\/i><\/em>M-Ad<\/sub>\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0(11)<\/p>\n

\u5176\u4e2d\uff0c\u03bc<\/i><\/em>(Ad\/M)\u662f\u5438\u9644\u6001\u91d1\u5c5e\u50ac\u5316\u5242\u7684\u5149\u8c31\uff0c\u03bc<\/i><\/em>(M)\u662f\u65e0\u5438\u9644\u91d1\u5c5e\u7684\u5149\u8c31\uff1b\u0394\u03bc<\/i><\/em>o<\/sub>\u7b49\u4e8e\u7531\u4e8e\u5438\u9644\u800c\u6539\u53d8\u7684\u539f\u5b50XAFS\u503c\uff1b\u0394(\u03bc<\/i><\/em>o<\/sub>\u25aa\u03c7<\/i><\/em>M-M<\/sub>)\u662f\u5438\u9644\u7269\u5316\u5b66\u5438\u9644\u5f15\u8d77\u7684\u91d1\u5c5e-\u91d1\u5c5e\u6563\u5c04\u7684\u6539\u53d8\uff1b\u03bc<\/i><\/em>oAd\/M<\/sub>\u25aa\u03c7<\/i><\/em>M-Ad<\/sub>\u662f\u5438\u9644\u7269\u5f15\u8d77\u7684\u6563\u5c04\u3002<\/p>\n

\u672c\u6587\u7531\u6750\u6599\u4eba\u79d1\u6280\u987e\u95ee\u674e\u535a\u58eb<\/strong>\u4f9b\u7a3f\uff0c\u7f16\u8f91\u90e8\u7f16\u8f91\u6574\u7406\u3002<\/p>\n

\u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1acailiaorenVIP<\/b><\/strong><\/p>\n

\u6b22\u8fce\u5927\u5bb6\u5230\u6750\u6599\u4eba\u5ba3\u4f20\u79d1\u6280\u6210\u679c\u5e76\u5bf9\u6587\u732e\u8fdb\u884c\u6df1\u5165\u89e3\u8bfb\uff0c\u6295\u7a3f\u90ae\u7bb1tougao@cailiaoren.com\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"

\u4ece\u4e0a\u4e16\u7eaa\u4e03\u5341\u5e74\u4ee3\u5f00\u59cb\uff0c\u57fa\u4e8e\u540c\u6b65\u8f90\u5c04\u7684X\u5c04\u7ebf\u5438\u6536\u8c31\u5b66\u6280\u672f\u9010\u6e10\u53d1\u5c55\u6210\u719f\u8d77\u6765\uff0c\u5e76\u8fc5\u901f\u6210\u4e3a\u7814\u7a76\u51dd\u805a\u6001\u7269\u8d28\u7ed3\u6784\u7684\u65b0\u5de5\u5177\uff0c\u5c24\u5176\u662f\u5728\u591a\u76f8\u50ac\u5316\u9886\u57df\u6709\u91cd\u8981\u5e94\u7528\u3002\u5176\u4e2d\uff0cX\u5c04\u7ebf\u7cbe\u7ec6\u7ed3…<\/p>\n","protected":false},"author":10213,"featured_media":161968,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[4],"tags":[],"class_list":["post-161530","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-ganhuo"],"_links":{"self":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/161530"}],"collection":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/users\/10213"}],"replies":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=161530"}],"version-history":[{"count":8,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/161530\/revisions"}],"predecessor-version":[{"id":161881,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/161530\/revisions\/161881"}],"wp:featuredmedia":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/media\/161968"}],"wp:attachment":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=161530"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=161530"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=161530"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}