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First-principles Study on the Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene
Shu-juan Li1, Shu-lai Lei1, Jing Huang2, Qun-xiang Li*1
1.Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China;2.School of Materials and Chemical Engineering, Anhui University of Architecture, Hefei 230022, China
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.
Key words:  TiY2N@C80, Electronic structure, Doping, Chemical modification, First-principles calculation
FundProject:
TiY2N@C80电子结构的第一性原理研究
李淑娟1, 类淑来1, 黄静2, 李群祥*1
1.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;2.安徽建工学院材料与化工学院,合肥230022
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
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
DOI:10.1088/1674-0068/24/04/439-443
分类号: