碳原子簇的最低能量与结构

  • The most stable    structures of C2-71 by Brenner potential, published in ref. 1

  • The top five isomers of    fullerenes C90-140 by PM3, published in ref. 2

  • Some low-energy isomers    of fullerenes C118-120 by HF/6-31G*, published in ref. 2

  • The list of 1000 candidate isomers and the corresponding PM3 and TB energy,    and the B3LYP/6-31G* energy of the top ten isomers by PM3 and TB for each fullerene    of C132-C160,    supporting material to ref. 3

  • The top five isomers of    fullerenes C132-C160 at the B3LYP/6-31G*//B3LYP/3-21G    level, supporting material to ref. 3

  • The total energies of C60, C70,    all IPR isomers of C80-C90, 117 IPR    isomers of C116-C120, and 277 IPR isomers    of C130-C160 at the B3LYP/6-31G*//B3LYP/3-21G level of theory, supporting    material to ref. 5. In which, the results of  C116-C120 and C132-C160  are also used in ref.    4 and ref. 3, respectively

  • The low-energy isomers of    fullerenes C116-C120 at the B3LYP/6-31G* level, supporting material to ref. 4

  • The top five isomers of    fullerenes C122-C130 and C162-C180 at the    B3LYP/6-31G* level, supporting material to ref. 5

Click  C2-71 by Brenner potential,  C90-140, by PM3 , C116-120 by B3LYP/6-31G*, C132-160 by B3LYP/6-31G* and  C118-120 by HF/6-31G* for the compressed files.

References:

[1] Wensheng Cai, Nan Shao, Xueguang Shao, Zhongxiao Pan, Structural Analysis of Carbon Clusters by Using a Global Optimization Algorithmwith Brenner Potential, Journal of Molecular Structure-THEOCHEM, 2004, 678(1-3) : 113-122

[2] Wensheng Cai, Lei Xu, Nan Shao, Xueguang Shao, Qingxiang Guo, An Efficient Approach for Theoretical Study on the Low-Energy Isomers of  Large Fullerenes C90-C140, Journal of Chemical Physics, 2005, 122(18), 184318

[3] Lei Xu, Wensheng Cai, Xueguang Shao, Prediction of the Low-Energy Isomers of Large Fullerenes from C132 to C160, Journal of Physical Chemistry A, 2006, 110(29), 9247-9253

[4] Lei Xu, Wensheng Cai, Xueguang Shao, Performance of the semiempirical AM1, PM3, MNDO, and tight-binding methods in comparison with DFT method for the large fullerenesC116-C120, Journal of Molecular Structure: THEOCHEM, 2007, 817(1-3):35-41

[5] Lei Xu, Wensheng Cai, Xueguang Shao, Systematic search for energetically favored isomers of large fullerenes  C122-C130 and C162-C180, Computational Materials Science, 2008, 41(4):522-528

 

上一条:Lennard-Jones原子簇最优结构的能量与坐标 下一条:C60分子簇的稳定结构

关闭