[1] Enyashin A N, Ivanovskaya V V, Makurin Yu N, Ivanovski A L 2004 Phys. Solid State 46 1522
[2] Jia H S, Wang L P, Han P D, Liu X G, Xu B S 2006 Chemical Journal of Chinese Universities 27 1958
[3] Guo T, Smalley R E, Scuseria G E 1993 J. Chem. Phys. 99 352
[4] Sun Z C, Li X J, Tian M S, Zhao G J, Li J C, Ma B 2009 J. Mol. Struct.(THEOCHEM) 913 265
[5] Yue Y, Li X J 2011 Int.J.Quantum Chem. 111 96
[6] Wu J L, Sun Z S, Li X J, Chen L, Tian M S 2010 Struct. Chem. 21 673
[7] Rubén E E, Ariel A V 2008 J. Mol. Struct.(THEOCHEM) 869 1
[8] Tan C L, Cai W, Tian X H 2006 Chin. Phys. 15 2718
[9] San D 1996 Dmol. Biosym. Technologies CA
[10] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[11] Fletcher R 1980 Practical Methods of Optimization (New York: Wiley) Vol 1
[12] Kohn W, Sham L J 1965 Phys. Rev. 140 A1133
[13] Killblane C, Gao Y, Shao N, Zeng X C 2009 J. Phys. Chem. A 113 8839
[14] Lu G L, Yuan Y B, Deng K M, Wu H P, Yang J L, Wang X 2006 Chem. Phys. Lett. 424 142
[15] Kumar V, Kawazoe Y 2003 Appl. Phys. Lett. 13 2677
[16] Hossain M Z, Kato H S, Kawai M 2005 J. Am. Chem. Soc. 127 15030
[17] Aihara, J I 2001 Chem. Phys. Lett. 343 465