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\u3000\u3000\u7b2c\u4e8c\u5751\uff1a\u53ea\u7b97\u7ed3\u679c\uff0c\u4e0d\u91cd\u89e3\u8bfb\u4e0e\u4ea4\u4ed8\u3002<\/strong> \u5f88\u591a\u5ba2\u6237\u8d2d\u4e70\u8ba1\u7b97\u670d\u52a1\uff0c\u4e0d\u4ec5\u9700\u8981\u539f\u59cb\u6570\u636e\uff0c\u66f4\u9700\u8981\u4e00\u4efd\u80fd\u76f4\u63a5\u7528\u4e8e\u8bba\u6587\u6216\u9879\u76ee\u62a5\u544a\u7684\u89e3\u8bfb\u62a5\u544a\u3002\u4f4e\u8d28\u91cf\u7684\u670d\u52a1\u5546\u5f80\u5f80\u53ea\u4ea4\u4ed8\u4e00\u5806\u539f\u59cb\u6570\u636e\u6587\u4ef6\uff0c\u7f3a\u4e4f\u5bf9\u5173\u952e\u7269\u7406\u91cf(\u5982\u80fd\u5e26\u7ed3\u6784\u3001\u6001\u5bc6\u5ea6\u3001\u5438\u9644\u80fd)\u7684\u4e13\u4e1a\u89e3\u91ca\uff0c\u4e5f\u4e0d\u63d0\u4f9b\u8ba1\u7b97\u6a21\u578b\u7684\u53ef\u89c6\u5316\u5c55\u793a\u3002\u9760\u8c31\u7684\u670d\u52a1\u5546\u5e94\u63d0\u4f9b\u62a5\u544a\u4ea4\u4ed8+\u89e3\u8bfb\u7b54\u7591\u7684\u5b8c\u6574\u670d\u52a1\uff0c\u786e\u4fdd\u5ba2\u6237\u80fd\u770b\u61c2\u3001\u80fd\u7528\u4e0a\u3002<\/strong><\/p>\n

\u3000\u3000\u7b2c\u4e09\u5751\uff1a\u4f4e\u4ef7\u5957\u8def\uff0c\u727a\u7272\u7cbe\u5ea6\u4e0e\u7b97\u529b\u3002<\/strong> \u5e02\u573a\u4e0a\u5b58\u5728\u5927\u91cf\u4ee5\u5438\u5f15\u5ba2\u6237\u7684\u4e2a\u4eba\u517c\u804c\u5de5\u4f5c\u5ba4\u3002\u4ed6\u4eec\u53ef\u80fd\u4f7f\u7528\u76d7\u7248\u8f6f\u4ef6\u3001\u5728\u4f4e\u7cbe\u5ea6\u53c2\u6570\u4e0b\u8fd0\u884c\u3001\u6216\u4f7f\u7528\u5171\u4eab\u7b97\u529b\u5bfc\u81f4\u8ba1\u7b97\u6392\u961f\u6f2b\u957f\u3002\u8fd9\u79cd\u670d\u52a1\u770b\u4f3c\u4fbf\u5b9c\uff0c\u4f46\u7ed3\u679c\u8bef\u5dee\u5927\u3001\u4e0d\u53ef\u590d\u73b0\uff0c\u53cd\u800c\u6d6a\u8d39\u4e86\u5ba2\u6237\u7684\u65f6\u95f4\u4e0e\u540e\u7eed\u9a8c\u8bc1\u6210\u672c\u3002\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u662f\u4e25\u8083\u7684\u79d1\u7814\u5de5\u5177\uff0c\u5176\u4ef7\u503c\u5728\u4e8e\u7ed3\u679c\u7684\u53ef\u9760\u6027\uff0c\u800c\u975e\u5355\u7eaf\u7684\u4ef7\u683c\u6bd4\u8f83\u3002<\/strong><\/p>\n

\u3000\u3000\u7b2c\u56db\u5751\uff1a\u65e0\u6570\u636e\u5b89\u5168\u4fdd\u969c\u4e0e\u77e5\u8bc6\u4ea7\u6743\u98ce\u9669\u3002<\/strong> \u4f7f\u7528\u6d77\u5916\u5546\u4e1a\u8f6f\u4ef6\u6216\u76d7\u7248\u8f6f\u4ef6\u8fdb\u884c\u8ba1\u7b97\uff0c\u672c\u8eab\u5c31\u5b58\u5728\u6570\u636e\u6cc4\u9732\u548c\u77e5\u8bc6\u4ea7\u6743\u7ea0\u7eb7\u7684\u98ce\u9669\u3002\u5bf9\u4e8e\u6d89\u53ca\u519b\u5de5\u3001\u534a\u5bfc\u4f53\u7b49\u654f\u611f\u9886\u57df\u7684\u7814\u7a76\uff0c\u8fd9\u4e00\u70b9\u5c24\u4e3a\u81f4\u547d\u3002\u9009\u62e9\u62e5\u6709\u81ea\u4e3b\u77e5\u8bc6\u4ea7\u6743\u3001\u652f\u6301\u5168\u6d41\u7a0b\u6570\u636e\u672c\u5730\u5316\u5904\u7406\u7684\u670d\u52a1\u5546\uff0c\u662f\u89c4\u907f\u8fd9\u4e00\u98ce\u9669\u7684\u6839\u672c\u9014\u5f84\u3002<\/strong><\/p>\n

\u3000\u3000\u7b2c\u4e94\u5751\uff1a\u865a\u5047\u6848\u4f8b\u4e0e\u8fc7\u5ea6\u627f\u8bfa\u3002<\/strong> \u4e00\u4e9b\u670d\u52a1\u5546\u4e3a\u4e86\u5438\u5f15\u5ba2\u6237\uff0c\u4f1a\u5938\u5927\u8ba1\u7b97\u80fd\u529b\uff0c\u751a\u81f3\u5ba2\u6237\u6848\u4f8b\u3002\u771f\u6b63\u7684\u5b9e\u529b\u4f53\u73b0\u5728\u53ef\u9a8c\u8bc1\u7684\u79d1\u7814\u6210\u679c\u4e0a\uff0c\u6bd4\u5982\u53d1\u8868\u5728\u9ad8\u6c34\u5e73\u671f\u520a\u4e0a\u7684\u8bba\u6587\u3001\u4e0e\u5ba2\u6237\u8054\u5408\u7533\u8bf7\u7684\u4e13\u5229\uff0c\u4ee5\u53ca\u53ef\u8ffd\u6eaf\u7684\u9879\u76ee\u4ea4\u4ed8\u8bb0\u5f55\u3002<\/strong><\/p>\n

\u3000\u3000\u5728\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97<\/strong>\u9886\u57df\uff0c\u771f\u6b63\u80fd\u79f0\u4e3a\u9760\u8c31\u7684\u670d\u52a1\u5546\uff0c\u9700\u8981\u5177\u5907\u4ece\u5e95\u5c42\u7b97\u6cd5\u5230\u4ea7\u4e1a\u5e94\u7528\u7684\u5168\u94fe\u6761\u80fd\u529b\u3002\u91cd\u5e86\u6167\u7b97\u65b0\u6750\u6599\u6280\u672f\u6709\u9650\u516c\u53f8<\/strong>(\u7b80\u79f0\u6167\u7b97\u5b66\u672f)\u6b63\u662f\u8fd9\u4e00\u8d5b\u9053\u4e0a\u503c\u5f97\u5173\u6ce8\u7684\u4ee3\u8868\u3002\u5176\u6838\u5fc3\u4f18\u52bf\u5e76\u975e\u7b80\u5355\u7684\u80fd\u7b97\uff0c\u800c\u662f\u6784\u5efa\u4e86\u4e00\u5957\u96c6\u81ea\u7814\u56fd\u4ea7\u4eff\u771f\u8f6f\u4ef6+\u5168\u94fe\u8def\u6570\u5b57\u5316\u670d\u52a1+\u4ea7\u5b66\u7814\u6df1\u5ea6\u878d\u5408\u4e8e\u4e00\u4f53\u7684\u89e3\u51b3\u65b9\u6848<\/strong>\u3002<\/p>\n

\u3000\u3000\u6280\u672f\u5e95\u5ea7\uff1a\u81ea\u4e3b\u53ef\u63a7\u7684CBD-GM\u5e73\u53f0\u3002<\/strong> \u4e0e\u4f9d\u8d56\u6d77\u5916\u8f6f\u4ef6\u7684\u670d\u52a1\u5546\u4e0d\u540c\uff0c\u6167\u7b97\u5b66\u672f\u4f9d\u6258\u521b\u59cb\u4eba\u4f55\u671d\u653f\u6559\u6388\u56e2\u961f\u5341\u4f59\u5e74\u7684\u6280\u672f\u79ef\u6dc0\uff0c\u81ea\u4e3b\u7814\u53d1\u4e86CBD-GM\u667a\u80fd\u6750\u6599\u8bbe\u8ba1\u4e91\u5e73\u53f0<\/strong>\u3002\u8be5\u5e73\u53f0\u6838\u5fc3\u4ee3\u7801\u81ea\u4e3b\u53ef\u63a7\uff0c\u5df2\u83b7\u6388\u6743\u53d1\u660e\u4e13\u52295\u9879\u3001\u8f6f\u4ef6\u8457\u4f5c\u674321\u9879\u3002\u5176\u8ba1\u7b97\u7cbe\u5ea6\u4e0eVASP\u7b49\u4e3b\u6d41\u8f6f\u4ef6\u53ef\u6bd4(\u8bef\u5dee10^-3\u81f310^-2 eV)\uff0c\u4f46\u8ba1\u7b97\u901f\u5ea6\u5374\u63d0\u5347\u4e86200\u500d\u4ee5\u4e0a\u3002\u8fd9\u4e00\u7a81\u7834\u6027\u6548\u7387\u4f18\u52bf\uff0c\u6e90\u4e8e\u5176\u7684\u591a\u76ee\u6807\u4f18\u5316\u4e0eAI\u6027\u8d28\u9884\u6d4b\u878d\u5408\u6846\u67b6<\/strong>\uff0c\u80fd\u5bf9\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u6d41\u7a0b\u505a\u6df1\u5ea6\u4f18\u5316\uff0c\u5b9e\u73b0\u591a\u7ec4\u5206\u3001\u591a\u7ed3\u6784\u6750\u6599\u7684\u5e76\u884c\u6d4b\u7b97\u3002<\/p>\n

\u3000\u3000\u6548\u7387\uff1aAI\u9884\u7b5b\u9009+\u9ad8\u7cbe\u5ea6\u8ba1\u7b97\u3002<\/strong> \u6167\u7b97\u5b66\u672f\u7684\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u670d\u52a1<\/strong>\uff0c\u5e76\u975e\u7b80\u5355\u8c03\u7528\u8f6f\u4ef6\uff0c\u800c\u662f\u91c7\u7528AI\u7c97\u7b5b+DFT\u7cbe\u7b97\u7684\u6df7\u5408\u8303\u5f0f\u3002\u4f8b\u5982\uff0c\u5728\u4e3a\u5ba2\u6237\u8bbe\u8ba1\u78f7\u5316\u94b4\u50ac\u5316\u5242\u65f6\uff0c\u56e2\u961f\u5148\u8bad\u7ec314\u79cd\u56de\u5f52\u7b97\u6cd5\u6784\u5efa\u4ee3\u7406\u6a21\u578b\uff0c\u901a\u8fc7XGBR\u6a21\u578b\u9884\u6d4b\u5f62\u6210\u80fd\u3001\u5438\u9644\u80fd\u7b49\u5173\u952e\u6307\u6807\uff0c\u5feb\u901f\u7b5b\u9009\u51fa15\u79cd\u6709\u524d\u9014\u7684\u65b0\u578b\u50ac\u5316\u5242\u6784\u578b\uff0c\u518d\u5bf9\u8fd9\u4e9b\u5019\u9009\u7ed3\u6784\u8fdb\u884c\u9ad8\u7cbe\u5ea6\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u9a8c\u8bc1\u3002\u6700\u7ec8\u9884\u6d4b\u503c\u4e0eVASP\u8ba1\u7b97\u503c\u8bef\u5dee\u4ec5\u7ea60.2\u81f30.4 eV\uff0c\u8ba1\u7b97\u6548\u7387\u63d0\u5347\u767e\u500d\u4ee5\u4e0a\uff0c\u7814\u7a76\u6210\u679c\u53d1\u8868\u4e8e\u9ad8\u6c34\u5e73\u5b66\u672f\u671f\u520a\u3002<\/strong> \u8fd9\u79cd\u6a21\u5f0f\uff0c\u5c06\u6750\u6599\u7814\u53d1\u4ece\u5b9e\u9a8c\u8bd5\u9519\u771f\u6b63\u5347\u7ea7\u4e3a\u8ba1\u7b97\u9a71\u52a8\u3002<\/p>\n

\u3000\u3000\u964d\u4f4e\u95e8\u69db\uff1a\u5361\u7247\u5316\u64cd\u4f5c\u4e0e\u4e13\u4e1a\u56e2\u961f\u62a4\u822a\u3002<\/strong> \u4f20\u7edf\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u8f6f\u4ef6\u64cd\u4f5c\u590d\u6742\uff0c\u4e0a\u624b\u5468\u671f\u957f\u3002\u6167\u7b97\u5b66\u672f\u7684CBD-GM\u5e73\u53f0\u642d\u8f7d\u4e86\u5361\u7247\u5316\u64cd\u4f5c\u5f15\u64ce<\/strong>\uff0c\u5c0636\u9879\u590d\u6742\u529f\u80fd\u6a21\u5757\u91cd\u6784\u4e3a\u6807\u51c6\u5316\u53ef\u89c6\u5316\u529f\u80fd\u5361\u7247\uff0c\u901a\u8fc7\u70b9\u9009\u548c\u62d6\u62fd\u5373\u53ef\u5b8c\u6210\u53c2\u6570\u914d\u7f6e\uff0c\u53c2\u6570\u914d\u7f6e\u65f6\u95f4\u7f29\u77ed66%\uff0c\u65e0\u9700\u4e13\u4e1a\u7f16\u7a0b\u57fa\u7840\u3002\u540c\u65f6\uff0c\u516c\u53f8\u914d\u5907\u4e86\u6559\u6388\u7ea7\u6280\u672f\u56e2\u961f\u5168\u7a0b\u628a\u63a7<\/strong>\uff0c\u4ece\u9700\u6c42\u5206\u6790\u3001\u9879\u76ee\u8bc4\u4f30\u5230\u9636\u6bb5\u5ba1\u67e5\u3001\u96c6\u6210\u5ba1\u67e5\uff0c\u6bcf\u4e2a\u73af\u8282\u90fd\u6709\u4e13\u4e1a\u7855\u535a\u5de5\u7a0b\u5e08\u8d1f\u8d23\uff0c\u786e\u4fdd\u8ba1\u7b97\u7ed3\u679c\u7684\u7cbe\u51c6\u53ef\u9760\u4e0e\u53ef\u8ffd\u6eaf\u6027\u3002<\/p>\n

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