First-principles Study on the Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene |
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Authors: | Shu-juan Li Shu-lai Lei Jing Huang Qun-xiang Li |
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Institution: | 1.Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China2.School of Materials and Chemical Engineering, Anhui University of Architecture, Hefei 230022, 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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