Effects of Electric Field on the Structures and Electronic Properties of N@C60, P@C60 and As@C60

Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (11): 2254.

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Effects of Electric Field on the Structures and Electronic Properties of N@C60, P@C60 and As@C60

DONG Qi1, TIAN Wei-Quan 1*, LI Wei-Qi 2*, SUN Xiu-Dong2, SUN Chia-Chung1

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
2. Department of Physics, Harbin Institute of Technology, Harbin 150001, China

Received:2010-01-27 Online:2010-11-10 Published:2010-11-10
Contact: TIAN Wei-Quan. E-mail: tianwq@jlu.edu.cn; LI Wei-Qi. E-mail: tccliweiqi@hit.edu.cn
Supported by:
哈尔滨工业大学优秀创新团队项目资助.

Abstract

Abstract: The structural and electronic properties of N@C60, P@C60 and As@C60 were investigated with quantum mechanics. Compared with isolated C60, the C60 cage deforms slightly, and the three doped atoms(N, P, As) lie in different positions in the cage. The interactions between the cage and the doped atom mainly cousist of charge transfer and spin-orbit interaction. Binding energies of these three compounds are 6.32, 70.88, and -53.05 kJ/mol, respectively. The single occupied molecular orbital(SOMO) energy levels of those three doped atoms change and split because of the interaction with the cage. When electric field is applied, electron density shifts along the direction of the electric field. The energies of these molecules decrease as the electric field gets stronger. The molecular orbital energies, the gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, the SOMO energy levels, and the split energies vary considerably in the presence of electric field.

Key words: Density functional theory(DFT), Electric field, Endohedral fullerene

TrendMD:

DONG Qi, TIAN Wei-Quan*, LI Wei-Qi*, SUN Xiu-Dong, SUN Chia-Chung. Effects of Electric Field on the Structures and Electronic Properties of N@C60, P@C60 and As@C60[J]. Chem. J. Chinese Universities, 2010, 31(11): 2254.

References

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Effects of Electric Field on the Structures and Electronic Properties of N@C60, P@C60 and As@C60

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