{"id":78,"date":"2022-06-11T15:40:53","date_gmt":"2022-06-11T07:40:53","guid":{"rendered":"https:\/\/www.homechemer.com\/?p=78"},"modified":"2023-11-28T15:12:13","modified_gmt":"2023-11-28T07:12:13","slug":"news-shang2022nanoscale","status":"publish","type":"post","link":"https:\/\/www.homechemer.com\/news\/1","title":{"rendered":"\u795d\u8d3aYunlong\u5728Nanoscale\u53d1\u8868\u8bc4\u8ff0\u6587\u7ae0!"},"content":{"rendered":"\n

\u5bb6\u91cc\u8e72\u5316\u5b66\u5b66\u4f1a\u672c\u79d1\u751fYunlong Shang\u5728Nanoscale\u53d1\u8868\u6587\u7ae0\uff08Nanoscale<\/a><\/strong><\/em>, 2022, Advance Article\uff09\uff0c\u5bf9\u5148\u524d\u62a5\u9053\u7684\u4e00\u4f8b\u787c-\u950c\u56e2\u7c07\u4e2dZn\u4e3a+3\u6c27\u5316\u6001\u7684\u8bba\u6587\u8fdb\u884c\u8bc4\u8bba(Nanoscale<\/a><\/strong><\/em>, 2021,13<\/strong>, 14041-14048)\uff0c\u6307\u51fa\u8be5\u6587\u7ae0\u7406\u8bba\u8ba1\u7b97\u5b58\u5728\u7684\u4e0d\u8db3\u4e4b\u5904\u3002<\/p>\n\n\n\n

\"\"<\/figure>\n\n\n\n

\u5728Jiawei Xu\u7684\u6307\u5bfc\u4e0b\uff0c\u4ed6\u4eec\u7ed3\u5408\u591a\u79cd\u6ce2\u51fd\u6570\u5206\u6790\u624b\u6bb5\uff0c\u8f85\u4ee5\u80fd\u91cf\u5206\u6790\u7684\u89d2\u5ea6\uff0c\u6307\u51fa\u4e24\u4e2a\u787c-\u950c\u56e2\u7c07\u4e2d\u7684Zn\u4ecd\u7136\u662f+2\u6c27\u5316\u6001\u3002<\/p>\n\n\n\n

\u9996\u5148\u4f7f\u7528\u4e86\u534a\u7ecf\u9a8cLOBA(localized orbital bonding analysis)\u65b9\u6cd5\uff0c\u5bf9\u950c\u539f\u5b50\u8fdb\u884c\u6c27\u5316\u6001\u8ba1\u7b97\uff0c\u572850%-90%\u7684\u9608\u503c\u8303\u56f4\u5185\uff0c\u56e2\u7c07\u4e2d\u7684Zn\u5747\u5448\u73b0+2\u6c27\u5316\u6001\u3002\u6d4b\u8bd5\u4e86\u4e0d\u540c\u5b9a\u57df\u5316\u65b9\u6cd5\u548c\u5e03\u5c45\u8ba1\u7b97\u65b9\u6cd5\u5bf9\u7ed3\u679c\u7684\u5f71\u54cd\uff0c\u5747\u5f97\u5230\u4e86\u5b8c\u5168\u4e00\u81f4\u7684\u7ed3\u679c\u3002<\/p>\n\n\n\n

\u5728\u8fd9\u7c7b\u5177\u6709\u51c0\u81ea\u65cb\u5bc6\u5ea6\u4e14\u4e0d\u6d89\u53ca\u9ad8\u81ea\u65cb\u91d1\u5c5e\u539f\u5b50\u7684\u4f53\u7cfb\u4e2d\uff0c\u81ea\u65cb\u5bc6\u5ea6\u548c\u81ea\u65cb\u5e03\u5c45\u7684\u89d2\u5ea6\u5f80\u5f80\u53ef\u4ee5\u5f88\u7b80\u4fbf\u5feb\u6377\u5730\u5f97\u5230\u6c27\u5316\u6001\u7684\u7ed3\u679c\u3002\u81ea\u65cb\u5bc6\u5ea6\u5dee\u56fe\u8868\u660e\uff0c\u5355\u7535\u5b50\u6210\u5206\u51fa\u73b0\u5728\u787c\u7c07\u4e0a\uff0c\u800c\u950c\u539f\u5b50\u4e0a\u4e0d\u5b58\u5728\u672a\u6210\u5bf9\u7535\u5b50\uff0c\u5373\u950c\u539f\u5b50\u4fdd\u6301\u7740d10\u7684\u58f3\u5c42\u7ed3\u6784\uff0c\u81ea\u65cb\u5e03\u5c45\u8ba1\u7b97\u4e5f\u5f97\u5230\u4e86\u5b8c\u5168\u4e00\u81f4\u7684\u7ed3\u679c\u3002<\/p>\n\n\n

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\u5728\u6001\u5bc6\u5ea6\uff08DOS\uff09\u56fe\u4e2d\uff0c\u03b1\u7535\u5b50\u548c\u03b2\u7535\u5b50\u7684\u8d21\u732e\u57fa\u672c\u4e0a\u662f\u5bf9\u79f0\u7684\u3002\u4f46\u5728\u63a5\u8fd1HOMO\u80fd\u7ea7\u7684\u533a\u57df\uff0c\u53ef\u4ee5\u89c2\u5bdf\u5230\u660e\u663e\u7684\u5355\u7535\u5b50\u7279\u5f81\uff0c\u8fd9\u4e9b\u4e0d\u5bf9\u79f0\u7684\u90e8\u5206\u4e2d\u5e76\u6ca1\u6709\u950c\u539f\u5b50\u4efb\u4f55\u8f68\u9053\u7684\u8d21\u732e\uff0c\u800c\u5b8c\u5168\u662f\u7531\u787c\u7c07\u8d21\u732e\u7684\uff0c\u540c\u6837\u53ef\u4ee5\u5f97\u5230Zn\u5448+2\u6c27\u5316\u6001\u7684\u7ed3\u8bba\u3002<\/p>\n\n\n

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\u6839\u636e\u5c40\u90e8\u6001\u5bc6\u5ea6\u56fe\uff08PDOS\uff09\u8fd8\u53ef\u4ee5\u7528\u6765\u5206\u6790\u950c\u539f\u5b50\u7684\u6742\u5316\u7279\u5f81\uff1a\u5728\u5360\u636e\u6210\u952e\u533a\u57df\u5185\uff0c\u950c\u539f\u5b50\u7684\u4e24\u4e2ap\u8f68\u9053\u7684\u8d21\u732e\u662f\u76f8\u4f3c\u7684\uff0c\u800c\u53e6\u4e00\u4e2ap\u8f68\u9053\u7684\u8d21\u732e\u662f\u622a\u7136\u4e0d\u540c\u7684\uff0c\u53ef\u4ee5\u5f97\u5230\u950c\u539f\u5b50\u91c7\u53d6sp2\u6742\u5316\u7684\u7ed3\u8bba\u3002<\/p>\n\n\n\n

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\u6b64\u5916\uff0c\u901a\u8fc7\u7406\u8bba\u8ba1\u7b97\u7684\u5149\u7535\u5b50\u80fd\u8c31\u4e0e\u5b9e\u9a8c\u5149\u8c31\u8fdb\u884c\u5bf9\u6bd4\u4e5f\u53ef\u4ee5\u7528\u6765\u8bf4\u660e\u56e2\u7c07\u4e2d\u950c\u539f\u5b50\u7684\u6c27\u5316\u6001\u3002\u4ed6\u4eec\u8fd8\u901a\u8fc7ETS-NOCV\uff08extended transition state-natural orbitals for chemical valence\uff09\u5206\u6790\uff0c\u8ba8\u8bba\u4e86\u950c\u539f\u5b50\u4e0e\u787c\u539f\u5b50\u7c07\u4e4b\u95f4\u7684\u6210\u952e\u7ed3\u6784\u3002<\/p>\n\n\n

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\u5bb6\u91cc\u8e72\u5316\u5b66\u5b66\u4f1a\u672c\u79d1\u751fYunlong Shang\u5728N …<\/p>\n","protected":false},"author":10,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"spay_email":"","footnotes":""},"categories":[9,5],"tags":[],"class_list":["post-78","post","type-post","status-publish","format-standard","hentry","category-news","category-computchem"],"jetpack_featured_media_url":"","_links":{"self":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/posts\/78","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/users\/10"}],"replies":[{"embeddable":true,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=78"}],"version-history":[{"count":12,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/posts\/78\/revisions"}],"predecessor-version":[{"id":327,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/posts\/78\/revisions\/327"}],"wp:attachment":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=78"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=78"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=78"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}