-
采用密度泛函理论方法中的广义梯度近似,对C80H80几何结构和电子性质进行了研究. 几何结构研究表明:在C80H80可能稳定存在的两种同分异构体中, 连接12个五边形的20个C原子内部氢化,其余60个C原子外部氢化所形成的结构即 H20@C80H60最稳定,其仍然保持Ih对称性. 通过对H20@C80H60的能级、前线轨道和态密度分析可知: 在H20@C80H60中, H原子的原子轨道与C原子的原子轨道之间在占据态轨道上有较强的杂化, H原子对H20@C80H60的占据态轨道的贡献比较大. 其最高占据轨道主要由外部H原子和碳笼来贡献,而最低未占据轨道主要由内部H原子贡献, 表明内外H原子在H20@C80H60的化学反应中承担不同的角色. H20@C80H60为闭壳层结构,所有电子都是配对的,表现为非磁性.
[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 物理学报 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
-
[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 物理学报 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
| 引用本文: |
|
| Citation: |
|
计量
- 文章访问数: 2047
- PDF下载量: 557
- 被引次数: 0
下载:
