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Calculation on Geometric and Electronic Properties of Endohedral Metallofullerene Ti2@C80


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Calculation on Geometric and Electronic Properties of Endohedral Metallofullerene Ti2@C80
GUO Xiao-jian12YUAN Yong-bo2WU Hai-ping2DENG Kai-ming2
1.School of Sciences,Jinling Institute of Technology,Nangjing 210001,China;2.School of Sciences,NUST,Nangjing 210094,China
geometric structure electronic structure density functional theory
The geometric and electronic properties of the endohedral metallofullerene Ti2@C80 are studied using the density functional theory.Eight and five different possible isomers for Ih_C80 and for D5h_C80 are respectively chosen to find out the most stable sites for the two encapsulated Ti atoms.The results show that the most stable isomer is the two-Ti-atom along the C2 axis for Ih_Ti2@C80,while the most stable one is two-Ti-atom 0.042 8 nm off the C2 rotational axis for the D5h_Ti2@C80.The partial density of state demonstrates that the magnetic moments of the two-Ti-atom disappear after trapped in C80.The analysis of Milliken populations show: the valence state of Ti in Ti2@C80 is less than 2,which is in agreement with the EELS results.


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Last Update: 2012-12-05