{"id":254139,"date":"2023-09-06T06:04:52","date_gmt":"2023-09-05T22:04:52","guid":{"rendered":"\/\/m.iemloyee.com\/?p=254139"},"modified":"2023-09-05T22:46:09","modified_gmt":"2023-09-05T14:46:09","slug":"%e9%95%bf%e6%98%a5%e7%90%86%e5%b7%a5%e5%a4%a7%e5%ad%a6-nanoscale-%e4%ba%8c%e7%bb%b4mxene-mo2ncl2%e4%b8%ad%e7%9a%84%e5%a4%9a%e9%93%81%e6%80%a7%e4%bb%a5%e5%8f%8a%e7%a3%81%e5%8c%96%e7%9a%84%e7%94%b5","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=254139","title":{"rendered":"\u957f\u6625\u7406\u5de5\u5927\u5b66-Nanoscale: \u4e8c\u7ef4MXene-Mo2NCl2\u4e2d\u7684\u591a\u94c1\u6027\u4ee5\u53ca\u78c1\u5316\u7684\u7535\u573a\u8c03\u63a7"},"content":{"rendered":"

\u4e00\u3001\u3010\u5bfc\u8bfb\u3011<\/p>\n

\u78c1\u7535\u591a\u94c1\u6027\u6750\u6599\u4e2d\u76f8\u4e92\u8026\u5408\u7684\u94c1\u7535\u548c\u78c1\u6027\u5e8f\u53c2\u91cf\uff0c\u4e3a\u5b9e\u73b0\u7535\u6781\u5316\u7684\u78c1\u573a\u8c03\u63a7\u6216\u78c1\u5316\u7684\u7535\u573a\u8c03\u63a7\u63d0\u4f9b\u4e86\u6f5c\u5728\u7684\u53ef\u80fd\u6027\uff0c\u5728\u57fa\u7840\u51dd\u805a\u6001\u7269\u7406\u7814\u7a76\u548c\u9ad8\u6027\u80fd\u81ea\u65cb\u7535\u5b50\u5668\u4ef6\u5e94\u7528\u65b9\u9762\u5927\u6709\u524d\u9014\uff0c\u5982\u8d85\u5feb\uff0c\u975e\u6325\u53d1\u6027\u94c1\u7535\/\u78c1\u5b58\u50a8\u5668\u3002\u53d7\u4e8c\u7ef4\u8303\u5fb7\u534e (vdw) \u78c1\u6027\u548c\u7535\u6027\u6750\u6599\u9886\u57df\u6700\u65b0\u8fdb\u5c55\u7684\u542f\u53d1\uff0c\u4eba\u4eec\u8d8a\u6765\u8d8a\u591a\u5730\u81f4\u529b\u4e8e\u5c06\u78c1\u6027\u548c\u94c1\u7535\u6027\u96c6\u6210\u5230\u4e8c\u7ef4vdw\u6750\u6599\u4e2d\uff0c\u8fd9\u53ef\u4ee5\u8fdb\u4e00\u6b65\u63d0\u9ad8\u5904\u7406\u5668\u4ef6\u7684\u573a\u8c03\u5236\u6548\u7387\u548c\u6570\u636e\u5b58\u50a8\u5bc6\u5ea6\u3002\u7136\u800c\uff0c\u591a\u94c1\u6027\u6750\u6599\u4e2d\u4e92\u65a5\u7684\u94c1\u7535\u6027\u548c\u78c1\u6027\u4ee5\u53ca\u4f4e\u7684\u78c1\u6027\u4e34\u754c\u6e29\u5ea6\u548c\u5f31\u78c1\u7535\u8026\u5408\u6548\u5e94\uff0c\u4e00\u76f4\u4ee5\u6765\u90fd\u662f\u56f0\u6270\u7814\u7a76\u4eba\u5458\u7684\u79d1\u5b66\u95ee\u9898\u3002\u56e0\u6b64\uff0c\u8bbe\u8ba1\u51fa\u65b0\u578b\u4e8c\u7ef4\u591a\u94c1\u6027\u6750\u6599\u5e76\u80fd\u591f\u5b9e\u9a8c\u78c1\u7535\u8026\u5408\u6548\u5e94\u5177\u6709\u91cd\u8981\u7684\u5b9e\u9645\u5e94\u7528\u610f\u4e49\u3002<\/p>\n

\u4e8c\u3001\u3010\u6210\u679c\u63a0\u5f71\u3011<\/p>\n

\u4eca\u65e5\u3001\u957f\u6625\u7406\u5de5\u5927\u5b66\u56fa\u6001\u6fc0\u5149\u6280\u672f\u4e0e\u5e94\u7528\u91cd\u70b9\u5b9e\u9a8c\u5ba4\u526f\u7814\u7a76\u5458\u8f9b\u6f6e\u3001\u97e9\u56fd\u79d1\u6280\u5927\u5b66\u535a\u58eb\u540e\u5b8b\u70b3\u4e7e\u3001\u6c5f\u82cf\u5927\u5b66\u5b8b\u6c38\u5229\u6559\u6388\u4ee5\u53ca\u5317\u4eac\u5927\u5b66\u6f58\u950b\u6559\u6388\u56e2\u961f\u5408\u4f5c\u8bbe\u8ba1\u51fa\u4e86\u4e00\u79cd\u65b0\u578b\u7684\u4e8c\u7ef4\u591a\u94c1\u6027\u6750\u6599: MXene-Mo2<\/sub>NCl2<\/sub>\u3002\u8be5\u4e8c\u7ef4\u6750\u6599\u7531\u4e8e\u5176\u5185\u90e8\u7684\u5931\u8861\u7684Mo\u79bb\u5b50\u7535\u8377\u6b67\u5316\u73b0\u8c61\uff0c\u5bfc\u81f4\u6676\u683c\u7ed3\u6784\u53d1\u751f\u4e2d\u5fc3\u53cd\u6f14\u5bf9\u79f0\u6027\u7834\u7f3a\uff0c\u8fdb\u800c\u4ea7\u751f\u9762\u5916\u7684\u94c1\u7535\u6781\u5316\u3002\u6b64\u5916\uff0c\u7535\u8377\u6b67\u5316\u73b0\u8c61\u8fd8\u5bfc\u81f4\u4e86\u4f53\u7cfb\u7684\u53cd\u94c1\u78c1\u6027\u3002\u540c\u65f6\uff0c\u8fd9\u79cd\u53cd\u94c1\u78c1\u6709\u5e8f\u901a\u8fc7\u5916\u52a0\u7535\u573a\u53ef\u4ee5\u4f7f\u5176\u8f6c\u53d8\u6210\u4e3a\u94c1\u78c1\u6027\u3002\u76f8\u5173\u7814\u7a76\u6210\u679c\u4ee5\u201cCharge disproportionation-induced multiferroics and electric field control of magnetism in a 2D MXene \u2013 Mo2<\/sub>NCl2<\/sub>\u201d \u4e3a\u9898\u53d1\u8868\u5728\u56fd\u9645\u77e5\u540d\u5b66\u672f\u671f\u520a\u300aNanoscale\u300b\u4e0a\u3002<\/p>\n

\u4e09\u3001\u3010\u6838\u5fc3\u521b\u65b0\u70b9\u3011<\/p>\n

\u8be5\u9879\u7814\u7a76\u5728\u4e8c\u7ef4MXene-Mo2<\/sub>NCl2<\/sub>\u6750\u6599\u4e2d\u53d1\u73b0\u4e86\u53cd\u94c1\u78c1\u548c\u94c1\u7535\u6027\u5171\u5b58\u7684\u591a\u94c1\u6027\u3002\u800c\u4e14\uff0c\u5176\u4e2d\u7684\u78c1\u6027\u8f6c\u53d8\u6e29\u5ea6\u9ad8\u4e8e\u76ee\u524d\u5df2\u7ecf\u53d1\u73b0\u7684\u5927\u591a\u6570\u4e8c\u7ef4\u78c1\u6027\u6750\u6599\u7684Curie\u6e29\u5ea6\u3002\u6700\u540e\uff0c\u901a\u8fc7\u5916\u52a0\u7535\u573a\u5b9e\u73b0\u4e86\u5bf9\u78c1\u6027\u7684\u8c03\u63a7\u3002<\/p>\n

\u56db\u3001\u3010\u6570\u636e\u6982\u89c8\u3011<\/p>\n

\"\"<\/p>\n

\u56fe<\/strong>1. <\/strong>\u5355\u5c42<\/strong>Mo2<\/sub>NCl2<\/sub><\/strong>\u7684\u6676\u683c\u7ed3\u6784\u5f1b\u8c6b\u524d\u540e\u5bf9\u6bd4\uff0c\u58f0\u5b50\u80fd\u5e26\u548c\u5206\u5b50\u52a8\u529b\u5b66\u8ba1\u7b97\u7ed3\u679c\u56fe\u3002<\/strong><\/p>\n

(a) T\u76f8\u7684\u6676\u683c\u7ed3\u6784\u56fe\uff1b(b) \u7ecf\u8fc7\u5b8c\u5168\u5f1b\u8c6b\u540e\u8ba1\u7b97\u5f97\u5230\u7684Cm<\/em>\u7ed3\u6784\u56fe\uff1b(c) \u5b8c\u5168\u5f1b\u8c6b\u7ed3\u6784\u65f6\u7684\u8ba1\u7b97\u7684\u58f0\u5b50\u8c31\uff1b(d) AIMD\u8ba1\u7b97\u7684300 K\u65f6\u7ed3\u6784\u7684\u70ed\u529b\u5b66\u7a33\u5b9a\u6027\u3002Mo2<\/sub>NCl2<\/sub>\u7ed3\u6784\u5728\u5b8c\u5168\u5f1b\u8c6b\u7684\u60c5\u51b5\u4e0b\uff0c\u53d1\u751f\u4e24\u4e2a\u65b9\u9762\u7684\u7ed3\u6784\u7578\u53d8\uff0c\u4e00\u662f\u4e0a\u5c42\u7684Mo\u548cCl\u539f\u5b50\u5411\u53f3\u4fa7\u79fb\u52a8\uff0c\u4e8c\u662fMo\u57fa\u516b\u9762\u4f53\u8fdb\u4e00\u6b65\u53d1\u751f\u53bb\u4e2d\u5fc3\u5316\u7684\u7578\u53d8\u3002\u901a\u8fc7DFT+U<\/em>\u7684\u8ba1\u7b97\u6d4b\u8bd5\uff0c\u53d1\u73b0\u5728\u4e0d\u540c\u7684\u7ec8\u7aef\u539f\u5b50\u7ec4\u6210\u7684MXene\u4e2d\u53ea\u6709TOO\u76f8\u7684Mo2<\/sub>NCl2<\/sub>\u7684\u7ed3\u6784\u662f\u540c\u65f6\u5177\u5907\u4e2d\u5fc3\u53cd\u6f14\u5bf9\u79f0\u6027\u7834\u7f3a\uff0c\u4ee5\u53ca\u52a8\u529b\u5b66\u548c\u70ed\u529b\u5b66\u7a33\u5b9a\u7684\u7ed3\u6784\u3002<\/p>\n

\"\"<\/p>\n

\u56fe<\/strong>2. Mo2+<\/sup> <\/strong>\u548c<\/strong> Mo3+<\/sup><\/strong>\u7684<\/strong>d<\/em><\/strong>\u8f68\u9053\u6295\u5f71\u80fd\u5e26\u548c\u6001\u5bc6\u5ea6\u56fe\u3002<\/strong><\/p>\n

(a) Mo2+<\/sup>\u7684d<\/em>\u8f68\u9053\u6295\u5f71\u80fd\u5e26\u56fe\uff1b(b) Mo1<\/sub>\u7684d<\/em>\u8f68\u9053\u548cN\u76842p<\/em>\u8f68\u9053\u6295\u5f71DOS\u56fe\uff1b(c) Mo3+<\/sup>\u7684d<\/em>\u8f68\u9053\u6295\u5f71\u80fd\u5e26\u56fe\uff1b(d) Mo1<\/sub>\u7684d<\/em>\u8f68\u9053\u548cN\u76842p<\/em>\u8f68\u9053\u6295\u5f71DOS\u56fe\u3002\u7531\u57fa\u4e8eDFT+U<\/em>\u8ba1\u7b97\u5f97\u5230\u7684\u7535\u5b50\u7ed3\u6784\u4e2d\u53d1\u73b0Mo\u79bb\u5b50\u7684\u7535\u8377\u6b67\u5316\u73b0\u8c61\u3002<\/p>\n

\"\"<\/p>\n

\u56fe<\/strong>3. 2\u00d71\u00d71 Mo2<\/sub>NCl2<\/sub><\/strong>\u7684\u8d85\u6676\u683c\u7ed3\u6784\u4fef\u89c6\u56fe<\/strong> (<\/strong>\u6cbf<\/strong>c<\/em><\/strong>\u8f74<\/strong>)<\/strong>\u3002<\/strong><\/p>\n

(a) J<\/em>1<\/sub>\u548cJ<\/em>2<\/sub>\u4ee3\u8868\u6700\u8fd1\u90bb\u548c\u6b21\u8fd1\u90bb\u81ea\u65cb\u4ea4\u6362\u76f8\u4e92\u4f5c\u7528\uff1b(b) \u94c1\u78c1\u7ed3\u6784\uff1b(c) 1\u7c7b\u53cd\u94c1\u78c1\u7ed3\u6784\uff1b(d) 2\u7c7b\u53cd\u94c1\u78c1\u7ed3\u6784\u3002\u8fdb\u800c\u91c7\u7528\u6d77\u68ee\u5821<\/strong> (Heisenberg) <\/strong>\u6a21\u578b<\/strong>\u62df\u5408\u51fa\u4ea4\u6362\u79ef\u5206J<\/em>1<\/sub>\u3001J<\/em>2<\/sub>\u3001\u548cDM\u76f8\u4e92\u4f5c\u7528\u53c2\u6570D<\/em>\u4ee5\u53ca\u78c1\u5404\u5411\u5f02\u6027\u53c2\u6570A<\/em>\u3002<\/p>\n

\"\"<\/p>\n

\u56fe<\/strong>4. <\/strong>\u8499\u7279\u5361\u6d1b<\/strong> (Monte Carlo) <\/strong>\u6a21\u62df\u78c1\u6027\u8f6c\u53d8\u6e29\u5ea6\u7684\u7ed3\u679c\u3002<\/strong><\/p>\n

(a) \u6bd4\u70edCv\u968f\u6e29\u5ea6\u7684\u53d8\u5316\u66f2\u7ebf\uff1b(b) \u78c1\u5316\u7387\u548c\u78c1\u77e9\u968f\u6e29\u5ea6\u7684\u53d8\u5316\u66f2\u7ebf\u3002\u57fa\u4e8e\u6d77\u68ee\u5821<\/strong>\u6a21\u578b\uff0c\u901a\u8fc7\u8499\u7279\u5361\u6d1b\u6a21\u62df\u6700\u7ec8\u8ba1\u7b97\u51faMo2<\/sub>NCl2<\/sub>\u7684\u78c1\u6027\u8f6c\u53d8\u6e29\u5ea6\u4e3a~168 K\u3002\u9ad8\u4e8e\u76ee\u524d\u7814\u7a76\u8f83\u4e3a\u5e7f\u6cdb\u7684CrI3<\/sub> (T<\/em>C<\/sub> = 45 K)\u548cCr2<\/sub>Ge2<\/sub>Te6<\/sub> (T<\/em>C<\/sub> = 30K)\u3002<\/p>\n

\"\"<\/p>\n

\u56fe<\/strong>5. DFT+U<\/em><\/strong>\u8ba1\u7b97\u5f97\u5230\u7684\u9759\u7535\u52bf\u4ee5\u53ca\u94c1\u7535\u7ffb\u8f6c\u80fd\u5792\u3002<\/strong><\/p>\n

(a) Cm<\/em>\u7ed3\u6784\u7684Mo2<\/sub>NCl2<\/sub>\u7684\u9759\u7535\u52bf\u3001\u7535\u5076\u6781\u77e9\u4ee5\u53caBader\u7535\u8377\u5206\u5e03\uff1b(b) \u901a\u8fc7NEB\u65b9\u6cd5\u8ba1\u7b97\u5f97\u5230\u7684\u94c1\u7535\u7ffb\u8f6c\u8def\u5f84\u548c\u7ffb\u8f6c\u80fd\u5792\u3002<\/p>\n

\"\"<\/p>\n

\u56fe<\/strong>6. <\/strong>\u5916\u52a0\u7535\u573a\u60c5\u51b5\u4e0b\u7684\u4ea4\u6362\u80fd<\/strong>E<\/em><\/strong>afm2<\/sub><\/strong>E<\/em>fm<\/sub><\/strong>\u7684\u53d8\u5316\u66f2\u7ebf\u3002<\/strong><\/p>\n

\u901a\u8fc7\u5bf9Cm<\/em>\u76f8\u7684Mo2<\/sub>NCl2<\/sub>\u7684c<\/em>\u8f74\u65b9\u5411\u65bd\u52a0\u5916\u7535\u573a\uff0c\u6bd4\u8f832\u7c7b\u53cd\u94c1\u78c1\u548c\u94c1\u78c1\u80fd\u91cf\u53d8\u5316\uff0c\u89c2\u6d4b\u78c1\u6027\u5728\u5916\u52a0\u7535\u573a\u65f6\u7684\u53d8\u5316\u72b6\u6001\uff0c\u6700\u7ec8\u5b9e\u73b0\u78c1\u5316\u7684\u7535\u573a\u8c03\u63a7\u3002<\/p>\n

\u4e94\u3001\u3010\u6210\u679c\u542f\u793a\u3011<\/p>\n

\u6b64\u9879\u7814\u7a76\u57fa\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7684\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\uff0c\u8bbe\u8ba1\u51fa\u4e00\u79cd\u65b0\u578b\u7684\u4e8c\u7ef4MXene\u53cd\u94c1\u78c1\/\u94c1\u7535-\u591a\u94c1\u6027\u6750\u6599Mo2<\/sub>NCl2<\/sub>\u3002\u5176\u4e2d\u8868\u73b0\u51faout-off-plane\u7684\u7535\u6781\u5316\u672c\u5f81\u7684\u53cd\u94c1\u78c1\u6027\u3002\u901a\u8fc7\u58f0\u5b50\u8c31\u548cAIMD\u7684\u8ba1\u7b97\u8bc1\u5b9e\u4e86\u4f53\u7cfb\u7684\u52a8\u529b\u5b66\u548c\u70ed\u529b\u5b66\u7a33\u5b9a\u6027\u3002\u5229\u7528\u8499\u7279\u5361\u6d1b\u6a21\u62df\u8ba1\u7b97\u4e86Mo2<\/sub>NCl2<\/sub>\u7684\u78c1\u6027\u8f6c\u53d8\u6e29\u5ea6\u4e3a168K\uff0c\u9ad8\u4e8e\u76ee\u524d\u7814\u7a76\u7684\u5927\u90e8\u5206\u4e8c\u7ef4\u591a\u94c1\u6027\u6750\u6599\u7684\u4e34\u754c\u6e29\u5ea6\u3002\u6211\u4eec\u7684\u5de5\u4f5c\u4e3a\u5355\u5c42MXene\u7684\u5e94\u7528\u63d0\u4f9b\u4e86\u673a\u4f1aMo2<\/sub>NCl2<\/sub>\uff0c\u5efa\u7acb\u4e86\u4e00\u4e2a\u8bbe\u8ba12D\u53ef\u5207\u6362\u5e73\u9762\u5916\u7535\u6781\u5316\u7684\u6a21\u578b\uff0c\u5e76\u53d1\u73b0\u4e86\u4e00\u7c7b\u5177\u6709\u53ef\u5f00\u5173\u78c1\u5316\u4ee5\u53ca\u5e73\u9762\u5916\u6781\u5316\u7684\u7406\u60f32D\u591a\u94c1\u6027\u6750\u6599\uff0c\u5bf9\u4e0b\u4e00\u4ee3\u7eb3\u7c73\u7535\u5b50\u548c\u7eb3\u7c73\u81ea\u65cb\u7535\u5b50\u5668\u4ef6\u5177\u6709\u91cd\u8981\u610f\u4e49\u3002<\/p>\n

\u539f\u6587\u8be6\u60c5\uff1aCharge disproportionation-induced multiferroics and electric field control of magnetism in a 2D MXene \u2013 Mo2<\/sub>NCl2<\/sub>. Nanoscale. (2023).<\/p>\n

https:\/\/doi.org\/10.1039\/D3NR02600K<\/p>\n","protected":false},"excerpt":{"rendered":"

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