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The generalized gradient approximation based on the density functional theory is used to analyze the geometric and the electronic properties of C80H80. The geometric structure research indicates that between the two possible stable isomers, the isomer with 20 hydrogens connecting 12 pentagons and the 60 others outside is more stable structure. The analyses of the energy level, the orbital wavefunction, and the density of states of H20@C80H60, show that the atomic orbits of the H and C atoms have strong hybridization on the occupied molecular orbits. The low unoccupied molecular orbital of H20@C80H60 is occupied mainly by the H atoms inside the carbon cage, while the high occupied molecular orbital of H20@C80H60 are occupied partly by the H atoms outside the cage. Therefore, the H atoms inside and outside the cage will play different roles in the chemical reaction involving H20@C80H60. The H20@C80H60 shows the character of the closed-shell structures with no magnetic moment.
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Keywords:
- fullerene /
- electronic property /
- density functional theory
[1] Sebastianelli F, Xu M, Bacic Z, Lawler R, Turro N J 2010 J. Am. Chem. Soc. 132 9826
[2] Nossal J, Saini R K, Alemany L B, Meier M, Billups W E 2001 Eur. J. Org. Chem. 66 4167
[3] Nossal J, Saini R K, Sadana A K, Bettinger H F, Alemangy L B, Scuseria G E, Saunders M, Khong A, Weisemann R 2001 J. Am. Chem. Soc. 123 8482
[4] Paquette L A, Ternansky T J, Balogh D W, Kentgen G 1983 J. Am. Chem. Soc. 105 5446
[5] Cross R J, Saunders M, Prinzbach H 1999 Org. Lett. 1 1479
[6] Beckhaus H D, Riichardt C, Lagerwall D R, Paquette L A, Wahl F, Prinzbach H 1994 J. Am. Chem. Soc. 116 11775
[7] Jimenez-Vazquez H A, Tamariz J, James C R 2001 J. Phys. Chem. A 105 1315
[8] Kroto H W, Heath J R, O'Brien S C, Curl R F, Smalley R E 1985 Nature 318 162
[9] Hotta T, Kimura A, Sasai M 2005 J. Phys. Chem. B 109 18600
[10] Saunders M 1991 Science 253 330
[11] Linnolahti M, Karttunen A J, Pakkanen T A 2006 Chem. Phys. Chem. 7 1661
[12] Yildirim T, Gulseren O, Ciraci S 2001 Phys. Rev. B 64 075404
[13] Cao Q S, Deng K M, Chen X, Tang C M, Huang D C 2009 Acta Phys. Sin. 58 1863 (in Chinese) [曹青松, 邓开明, 陈宣, 唐春梅, 黄德财 2009 58 1863]
[14] Cao Q S, Deng K M 2010 Acta Phys.-Chim. Sin. 26 461 (in Chinese) [曹青松, 邓开明 2010 物理化学学报 26 461]
[15] Becke A D 1993 J. Chem. Phys. 98 5648
[16] Perdew J P, Burke K, Ernzerhof M 1997 Phys. Rev. Lett. 78 1396
[17] Kohn W, Sham L J 1965 Phys. Rev. 140 A1133
[18] Hedberg K, Hedberg L, Bethune D S, Brown C A, Dorn H C, Johnson R D, de Vries M 1991 Science 254 410
[19] Hawkins J M, Meyer A, Lewis T A, Loren S, Hollander F J 1991 Science 12 312
[20] Haufler R E, Wang L S, Chibante L P F, Jin C M, Conceicao J, Chai Y, Smalley R E 1991 Chem. Phys. Lett. 179 449
[21] Dunlap B I, Brenner D W, Mintmire J W, Mowrey R C, White C T 1991 J. Phys. Chem. 95 5763
[22] Sun G Y, Nicklaus M C, Xie R H 2005 J. Phys. Chem. A 109 4617
[23] Aihara J I 2001 Chem. Phys. Lett. 343 465
[24] Saito S, Okada S, Sawada S I, Hamada N 1995 Phys. Rev. Lett. 75 685
[25] Boltalina O V, Ioffe I N, Sidorov L N, Seifert G, Vietze K 2000 J. Am. Chem. Soc. 122 9745
[26] Zhang B L, Wang C Z, Ho K M, Xu C H, Chan C T 1993 J. Chem. Phys. 98 3095
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[1] Sebastianelli F, Xu M, Bacic Z, Lawler R, Turro N J 2010 J. Am. Chem. Soc. 132 9826
[2] Nossal J, Saini R K, Alemany L B, Meier M, Billups W E 2001 Eur. J. Org. Chem. 66 4167
[3] Nossal J, Saini R K, Sadana A K, Bettinger H F, Alemangy L B, Scuseria G E, Saunders M, Khong A, Weisemann R 2001 J. Am. Chem. Soc. 123 8482
[4] Paquette L A, Ternansky T J, Balogh D W, Kentgen G 1983 J. Am. Chem. Soc. 105 5446
[5] Cross R J, Saunders M, Prinzbach H 1999 Org. Lett. 1 1479
[6] Beckhaus H D, Riichardt C, Lagerwall D R, Paquette L A, Wahl F, Prinzbach H 1994 J. Am. Chem. Soc. 116 11775
[7] Jimenez-Vazquez H A, Tamariz J, James C R 2001 J. Phys. Chem. A 105 1315
[8] Kroto H W, Heath J R, O'Brien S C, Curl R F, Smalley R E 1985 Nature 318 162
[9] Hotta T, Kimura A, Sasai M 2005 J. Phys. Chem. B 109 18600
[10] Saunders M 1991 Science 253 330
[11] Linnolahti M, Karttunen A J, Pakkanen T A 2006 Chem. Phys. Chem. 7 1661
[12] Yildirim T, Gulseren O, Ciraci S 2001 Phys. Rev. B 64 075404
[13] Cao Q S, Deng K M, Chen X, Tang C M, Huang D C 2009 Acta Phys. Sin. 58 1863 (in Chinese) [曹青松, 邓开明, 陈宣, 唐春梅, 黄德财 2009 58 1863]
[14] Cao Q S, Deng K M 2010 Acta Phys.-Chim. Sin. 26 461 (in Chinese) [曹青松, 邓开明 2010 物理化学学报 26 461]
[15] Becke A D 1993 J. Chem. Phys. 98 5648
[16] Perdew J P, Burke K, Ernzerhof M 1997 Phys. Rev. Lett. 78 1396
[17] Kohn W, Sham L J 1965 Phys. Rev. 140 A1133
[18] Hedberg K, Hedberg L, Bethune D S, Brown C A, Dorn H C, Johnson R D, de Vries M 1991 Science 254 410
[19] Hawkins J M, Meyer A, Lewis T A, Loren S, Hollander F J 1991 Science 12 312
[20] Haufler R E, Wang L S, Chibante L P F, Jin C M, Conceicao J, Chai Y, Smalley R E 1991 Chem. Phys. Lett. 179 449
[21] Dunlap B I, Brenner D W, Mintmire J W, Mowrey R C, White C T 1991 J. Phys. Chem. 95 5763
[22] Sun G Y, Nicklaus M C, Xie R H 2005 J. Phys. Chem. A 109 4617
[23] Aihara J I 2001 Chem. Phys. Lett. 343 465
[24] Saito S, Okada S, Sawada S I, Hamada N 1995 Phys. Rev. Lett. 75 685
[25] Boltalina O V, Ioffe I N, Sidorov L N, Seifert G, Vietze K 2000 J. Am. Chem. Soc. 122 9745
[26] Zhang B L, Wang C Z, Ho K M, Xu C H, Chan C T 1993 J. Chem. Phys. 98 3095
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