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采用密度泛函理论中广义梯度近似对非典型富勒烯C22和过渡金属内掺衍生物M@C22(M=Sc,Ti,V,Cr,Mn,Fe,Co和Ni)的几何结构和电子结构进行计算研究.发现非典型富勒烯C22的基态结构是含有一个四碳环的单重态笼状结构.过渡金属原子的掺入明显提高了体系的稳定性. C-M键既有一定共价性又有一定离子性.磁性、能级图、轨道分布和态密度图分析表明:M原子的3d轨道和碳笼的C原子的原子轨道之间存在较强的轨道杂化. Ti, Cr, Fe和Ni内掺的结构出现磁性完全猝灭现象. Sc和碳笼间是弱反铁磁作用, V,Mn和Co与碳笼间是弱铁磁作用.
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关键词:
- 富勒烯C22和M@C22 /
- 几何结构 /
- 电子结构 /
- 密度泛函理论
[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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