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
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

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

doi: 10.1088/1674-0068/24/04/439-443
Funds:  This work was supported by the National Natural Sci-ence Foundation of China (No.20903003, No.11074235, and No.11034006), the National Basic Research Pro-gram (No.2011CB921404), the Chinese Academy of Sci-ences, the University of Science and Technology of
  • Received Date: 2011-05-25
  • 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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    沈阳化工大学材料科学与工程学院 沈阳 110142

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

doi: 10.1088/1674-0068/24/04/439-443
Funds:  This work was supported by the National Natural Sci-ence Foundation of China (No.20903003, No.11074235, and No.11034006), the National Basic Research Pro-gram (No.2011CB921404), the Chinese Academy of Sci-ences, the University of Science and Technology of

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.

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
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

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