First-principles Study on the Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene
- Received Date: 2011-05-25
- TiY2N@C80, Electronic structure, Doping, Chemical modification, First-principles calculation
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.
|Citation:||Shu-juan Li, Shu-lai Lei, Jing Huang, 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. doi: 10.1088/1674-0068/24/04/439-443|