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The generalized gradient approximation (GGA) based on density functional theory(DFT) is used to analyze the structural and electronic properties of the unclassical endohedral fullerene M@C22(M=Sc, Ti, V, Cr, Mn, Fe, Co and Ni). It is found that the ground-state structure of the unclassical fullerene C22 is a spin singlet cage containing one four-membered ring and the doping of transition metal atom can obviously enhance the stability. It is discovered that the C-M bond have both the covalent and the ionic characteristics. The analyses of magnetism, energy levels, orbital wave functions and density of states show the hybridization between the 3d orbital ofM atom and the C atomic orbital in C22. In addition, Ti, Cr, Fe and Ni atoms become non-magnetic after they have been doped into the C22.
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Keywords:
- C22,M@C22,fullerene /
- geometric structure /
- electronic structure /
- density functional theory
[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
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[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
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