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Generalized gradient approximation of density functional theory is used to study the geometric and electronic properties of the endohedral fullerene N2@C60. It is found that the two nitrogen atoms, in the form of N2 molecule, is located at the center of C60. The bonding analysis, energy levels, density of states, and charge analysis show that the effect brought by the N2 molecule on the electronic property of C60 is rather small.
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Keywords:
- C60 /
- N2@C60 /
- electronic properties /
- density functional theory
[1] ［1］Cao B, Peres T, Cross R J, Saunders M, Lifshitz C 2001 J. Phys. Chem. A 105 2142
[2] ［2］Suetsuna T, Dragoe N, Harneit W, Weidinger A,Shimotani H, Ito S, Takagi H, Kitazawa K 2002 Chemistry 8 5079
[3] ［3］Peres T, Cao B P, Cui W D, Khong A, Cross R J, Saunders M, Lifshitz C 2001 Int. J. Mass Spectrom 210 241
[4] ［4］San D 1996 Dmol. Biosym. Technologies CA
[5] ［5］Tang C M, Yuan Y B, Deng K M, Yang J L 2006 Acta. Phys. Sin. 55 3601（in Chinese）［唐春梅、袁勇波、邓开明、杨金龙 2006 55 3601］
[6] ［6］Becke A D 1965 J. Chem. Phys. Rev. 140 1133
[7] ［7］Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[8] ［8］Kohn W, Sham L J 1965 Phys. Rev. A 140 1133
[9] ［9］Fletcher R 1980 Practical Methods of Optimization （ Wiley, New York） Vol 1
[10] ］Lu G L, Deng K M, Wu H P 2006 The Journal of Chemical Physics 15 124
[11] ］Lu G L, Yuan Y B, Deng K M, Wu H P, Yang J L, Wang X 2006 Chem. Phys. Lett. 424 142
[12] ］Saunders M, Cross R J, Jimenez-Vazquez H A, Shimshi R, Khong A 1996 Science 271 1693
[13] ］Ballester J L, Dunlap B I 1992 Phys. Rev. A 45 7985
[14] ］Aihara J 1999 Theor Chem. Acc. 102 134
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[1] ［1］Cao B, Peres T, Cross R J, Saunders M, Lifshitz C 2001 J. Phys. Chem. A 105 2142
[2] ［2］Suetsuna T, Dragoe N, Harneit W, Weidinger A,Shimotani H, Ito S, Takagi H, Kitazawa K 2002 Chemistry 8 5079
[3] ［3］Peres T, Cao B P, Cui W D, Khong A, Cross R J, Saunders M, Lifshitz C 2001 Int. J. Mass Spectrom 210 241
[4] ［4］San D 1996 Dmol. Biosym. Technologies CA
[5] ［5］Tang C M, Yuan Y B, Deng K M, Yang J L 2006 Acta. Phys. Sin. 55 3601（in Chinese）［唐春梅、袁勇波、邓开明、杨金龙 2006 55 3601］
[6] ［6］Becke A D 1965 J. Chem. Phys. Rev. 140 1133
[7] ［7］Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[8] ［8］Kohn W, Sham L J 1965 Phys. Rev. A 140 1133
[9] ［9］Fletcher R 1980 Practical Methods of Optimization （ Wiley, New York） Vol 1
[10] ］Lu G L, Deng K M, Wu H P 2006 The Journal of Chemical Physics 15 124
[11] ］Lu G L, Yuan Y B, Deng K M, Wu H P, Yang J L, Wang X 2006 Chem. Phys. Lett. 424 142
[12] ］Saunders M, Cross R J, Jimenez-Vazquez H A, Shimshi R, Khong A 1996 Science 271 1693
[13] ］Ballester J L, Dunlap B I 1992 Phys. Rev. A 45 7985
[14] ］Aihara J 1999 Theor Chem. Acc. 102 134
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