Structures and Energies of the Stable Carbon Clusters

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.


[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