which is of great importance for spin transport. Furthermore, we indicate that CT effect and magnetic behaviors shown in [V 2 (Ant)] ∞ may also exist in TM-SPG. Finally, due to the excellent stability, conductivity and unique shape (like branch and warp) that can be possibly realized, TM-SPG may be prospective materials for spintronics and information storage. This work was supported by the National Science Foundation of China under Grant No 10774148, No 10904148 and No 10847162, the special Funds for Major State Basic Research Project of China(973), Knowledge Innovation Program of Chinese Academy of Sciences, and Director Grants of CASHIPS. Part of the calculations were performed in Center for Computational Science of CASHIPS and the Shanghai Supercomputer Center. ACKNOWLEDGEMENTS [1] K. Miyajima, A. Nakajima, S. Yabushita, M.B. Knickelbein and K. kaya, J. AM. Chem. Soc. 126 , 13202 (2004) [2] J.T. Lyon and L. Andrews, J. Phys. Chem. A 109 . 431 (2005) [3] K. Miyajima, S. Yabushita, M.B. Knickelbein and A. Nakajima, J. AM. Chem. Soc. 129 , 8473 (2007) [4] J.L. Wang, P.H. Acioli and J. Jellinek, J. AM. Chem. Soc. 127 , 2812 (2005) [5] V.V. Maslyuk, A. Bagrets, V. Meded, A. Arnold, F. Ever, M. Brandbyge, T. Bredow and I. Mertig, Phys. Rev. Lett. 97 , 097201 (2006). [6] M. Koleini, M. Paulsson and M. Brandbyge, Phys. Rev. Lett. 98 , 197202 (2007). [7] H.J. Xiang, J.L. Yang, J.G. Hou and Q.S. Zhu, J. AM. Chem. Soc. 128 , 2310 (2006) [8] H.M. Weng, T. Ozake and K. Terakura, J. Phys. Society of Japan 77 , 014301 (2008) [9] H. Weng, T. Ozaki and K. Terakura, Phys. Rev.B 79 , 235118 (2009). [10] S. Nagao, A. Kata and A. Nakajima, J. AM. Chem. Soc. 122 , 4221 (2000) [11] L.P. Zhou, S.W. Yang, M.F. Ng, M.B. Sullivan, V.B.C. Tan and L. Shen, J. AM. Chem. Soc. 130 , 4023 (2008) 7