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First-principles Study on the Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene
Shu-juan Li,Shu-lai Lei,Jing Huang,Qun-xiang Li*
Author NameAffiliationE-mail
Shu-juan Li Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China  
Shu-lai Lei Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China  
Jing Huang School of Materials and Chemical Engineering, Anhui University of Architecture, Hefei 230022, China  
Qun-xiang Li* Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China liqun@ustc.edu.cn 
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,类淑来,黄静,李群祥*
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: