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采用密度泛函理论(DFT)中的B3LYP方法, 在LANL2DZ基组水平上, 优化了C19M(M=Cr,Mo,W)团簇的几何结构, 得出了它们的基态构型, 并研究了基态结构的物理化学性能.结果表明: 不同的M原子替换后, C19M的动力学稳定性相差不大, 而热力学稳定性随着M原子序数的增加而逐渐升高; 通过对C19M的前线轨道分析发现, M原子对各个轨道均有一定的贡献, M原子对各个轨道的贡献大致随着M原子序数的增加而增加, C19M中金属原子M(M=Cr,Mo,W)上集中了大量的正电荷; C19M的芳香性随着M原子序数的增加而减弱.The possible geometrical structures of C19M(M=Cr,Mo,W) molecules are optimized by using the density functional theory (B3LYP) at the LANL2DZ level. For the ground state structures of C19M(M=Cr, Mo, W) clusters, the physical and the chemical properties are studied. The results show that the kinetic stabilities of the C19M clusters with different M atoms are almost the same. Theis thermodynamic stabilities are obviously increased with the increase of atomic number. It can be found from the frontier orbital that the M atoms have the effects on the orbits more or less. M atom contribution to the orbits roughly increases with M atomic number increasing. A great many of positive charges accumulate on the M atoms in C19M clusters. Their aromaticity decreases with the increase of atomic number.
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Keywords:
- heterofullerenes C19M /
- structure and stability /
- electronic property /
- density functional theory
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[2] Ray C,Pellarin M, Broyer M 1998 Phys. Rev. Lett. 80 5365
[3] Cao Q S, Deng K M 2010 Acta Phys. Chim. Sin. 26 461 (in Chinese) [曹青松, 邓开明 2010 物理化学学报 26 461]
[4] Wu H S, Jia J F 2004 J. Struct. Chem. 23 580 (in Chinese) [武海顺, 贾建峰 2004 结构化学 23 580]
[5] Ge M, Zhang J F, Miao X Y, Sun S Y, Yang H, Jia X F 2009 Computers and Applied Chemistry. 26 751
[6] Yang J L, Li Q X, Chen Z Y 2004 Science and Technology Review 10 19 (in Chinese) [杨金龙, 李群祥, 陈招英 2004 科技导报 10 19]
[7] Zhang H Y,Wang L G, Zhang XM, Yu DW, Li Y 2008 Acta Phys. Sin. 57 6271(in Chinese) [张鸿宇, 王利光, 张秀梅, 郁鼎文, 李勇 2008 57 6271]
[8] Billas I M L, Massobrio C, Boero M 1999 Journal of Chemical Physics 111 6787
[9] Chen Q, Li J E 1997 Chinese Journal of Structural Chemistry 16 445
[10] Wu S, Teng Q W 2006 Chin. J. Chem. Phys. 19 301
[11] Chen Z F, Ma K Q, Shang Z F, Pan Y M, Zhao X Z, Tang A Q 1999 Acta Chim.Sinica 57 712(in Chinese) [陈中方, 马克勤, 尚贞锋, 潘荫明, 赵学庄, 唐敖庆 1999 化学学报 57 712]
[12] Gao C H, Zhang X R 2010 J. Comput. Theor. Nanosci. 7 612
[13] Zhang X R, Cui Y N, Hong L L 2009 J. Comput. Theor. Nanosci. 6 640
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[1] Kroto H W, Heath J R, Obrien S C 1985 Nature 318 162
[2] Ray C,Pellarin M, Broyer M 1998 Phys. Rev. Lett. 80 5365
[3] Cao Q S, Deng K M 2010 Acta Phys. Chim. Sin. 26 461 (in Chinese) [曹青松, 邓开明 2010 物理化学学报 26 461]
[4] Wu H S, Jia J F 2004 J. Struct. Chem. 23 580 (in Chinese) [武海顺, 贾建峰 2004 结构化学 23 580]
[5] Ge M, Zhang J F, Miao X Y, Sun S Y, Yang H, Jia X F 2009 Computers and Applied Chemistry. 26 751
[6] Yang J L, Li Q X, Chen Z Y 2004 Science and Technology Review 10 19 (in Chinese) [杨金龙, 李群祥, 陈招英 2004 科技导报 10 19]
[7] Zhang H Y,Wang L G, Zhang XM, Yu DW, Li Y 2008 Acta Phys. Sin. 57 6271(in Chinese) [张鸿宇, 王利光, 张秀梅, 郁鼎文, 李勇 2008 57 6271]
[8] Billas I M L, Massobrio C, Boero M 1999 Journal of Chemical Physics 111 6787
[9] Chen Q, Li J E 1997 Chinese Journal of Structural Chemistry 16 445
[10] Wu S, Teng Q W 2006 Chin. J. Chem. Phys. 19 301
[11] Chen Z F, Ma K Q, Shang Z F, Pan Y M, Zhao X Z, Tang A Q 1999 Acta Chim.Sinica 57 712(in Chinese) [陈中方, 马克勤, 尚贞锋, 潘荫明, 赵学庄, 唐敖庆 1999 化学学报 57 712]
[12] Gao C H, Zhang X R 2010 J. Comput. Theor. Nanosci. 7 612
[13] Zhang X R, Cui Y N, Hong L L 2009 J. Comput. Theor. Nanosci. 6 640
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