[12] L. Shen, S.W. Yang, M.F. Ng, V. Ligatchev, L.P. Zhou and Y.P. Feng, J. AM. Chem. Soc. 130 , 13956 (2008) [13] T. Kurikawa, H. Tkeda, M. Hirano, K. Judai, T. Arita, S. Nagao, A. Nakajima and K. Kaya, Organometallics. 18 , 1430 (1999) [14] T.J. Katz and N.J. Acton, J. AM. Chem. Soc. 94 , 3281 (1972) [15] X.J. Wu and X.C. Zeng, J. AM. Chem. Soc. 131 , 14246 (2009) [16] L. Wang, Z.X. Cai, J.Y. Wang, J. Lu, G.F Luo, L. Lai, J. Zhou, R. Qin, Z.X. Gao, D.P. Yu, G.P. Li, W.N. Mei, and S. Sanvito, Nano Letters 8 , 3640 (2008) [17] B. Delly, J. Chem. Phys. 92 , 508 (1990) [18] B. Delly, J. Chem. Phys. 113 , 7756 (2000) [19] J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77 , 3865 (1996). [20] H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13 , 5188 (1976). [21] B.P. Pozniak and R.C. Dunbar, J. AM. Chem. Soc. 119 , 10439 (1997) [22] N.R. Foster, G.A. Grieves, J.W. Buchanan, N.D. Flynn and M.A. Duncan, J. Phys. Chem. A 104 . 11055 (2000) [23] J. Li, C. Papadopoulos and J. Xu, nature 402 . 253 (1999) [24] G.W. Meng, Y.J. Jung, A. Cao, R. Vajtai and P.M. Ajayan, Proc. Natl. Acad. Sci. USA 102 . 7074 (2005) 8