| TiY2N@C80电子结构的第一性原理研究 |
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| 引用本文： | 李淑娟,类淑来,黄静,李群祥.TiY2N@C80电子结构的第一性原理研究[J].化学物理学报,2011,24(4):439-443. |
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| 作者姓名： | 李淑娟 类淑来 黄静 李群祥 |
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| 作者单位： | 中国科学技术大学合肥微尺度物质科学国家实验室，合肥230026;中国科学技术大学合肥微尺度物质科学国家实验室，合肥230026;安徽建工学院材料与化工学院，合肥230022;中国科学技术大学合肥微尺度物质科学国家实验室，合肥230026 |
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| 摘 要： | 采用第一性原理方法研究了TiY2N@C80分子的几何、振动和电子性质．理论计算结果表明TiY2N@C80分子的电子结构性质明显与Sc3N@C80和Y3N@C80的不同，而与TiSc2N@C80相近．对TiY2N@C80分子进行载流子掺杂时，其磁性
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| 关 键 词： | TiY2N@C80，电子结构，载流子掺杂，化学修饰，第一性原理计算 |
| 收稿时间： | 2011/5/25 0:00:00 |
First-principles Study on the Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene |
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| Shu-juan Li,Shu-lai Lei,Jing Huang and Qun-xiang Li.First-principles Study on the Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene[J].Chinese Journal of Chemical Physics,2011,24(4):439-443. |
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| Authors: | Shu-juan Li Shu-lai Lei Jing Huang and Qun-xiang Li |
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| Institution: | Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China;Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China;School of Materials and Chemical Engineering, Anhui University of Architecture, Hefei 230022, China;Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China |
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| Abstract: | We present a first-principles study on the geometric, vibrational and electronic properties of a novel Y-based non-scandium mixed-metal nitride clusterfullerene (TiY2N@C80). Theoretical results indicate that the fundamental electronic properties of TiY2N@C80 are similar to that of TiSc2N@C80, but dramatically different from that of Sc3N@C80 and Y3N@C80 molecules. We find that the magnetism of TiY2N@C80 is quenched by carrier doping. The rotation energy barrier of the TiY2N cluster in C80 cage was obviously increased by exohedral chemical modification with pyrrolidine monoadduct. |
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| Keywords: | TiY2N@C80 Electronic structure Doping Chemical modification First-principles calculation |
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