First-principles Study on the Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene  

TiY2N@C80电子结构的第一性原理研究

作　　者：李淑娟[1] 类淑来[1] 黄静[2] 李群祥[1] 

机构地区：[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

出　　处：《Chinese Journal of Chemical Physics》2011年第4期439-443,I0004,共6页化学物理学报（英文）

基　　金：This work was supported by the National Natural Science Foundation of China （No.20903003, No.11074235, and No.11034006）, the National Basic Research Program （No.2011CB921404）, the Chinese Academy of Sciences, the University of Science and Technology of China, and the Shanghai Supercomputer Center.

摘　　要：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 ScaN@C800 and YaN@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.

关 键 词：TiY2N@C80 Electronic structure DOPING Chemical modification First principles calculation 

分 类 号：O[理学]