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Isomerization of B6, B6– and B6+ clusters
Wei Gongmin 1 *,Pu Zhifeng 2,Zou Rong 3,Li Guoliang 3,Luo Qiong 2
1.Department of Physics, Capital Normal University
2.State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology
3.Center for Computational Quantum Chemistry, South China Normal University
*Correspondence author
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Funding: 教育部博士点基金,教育部博士点基金,国家自然科学基金（No.20060007030,20070533142,20802093）
Opened online:10 March 2010
Accepted by: none
Citation: Wei Gongmin,Pu Zhifeng,Zou Rong.Isomerization of B6, B6– and B6+ clusters[OL]. [10 March 2010] http://en.paper.edu.cn/en_releasepaper/content/40550
 
 
The isomerizations between isomers with same spin multiplicity of neutral B6, charged B6+ and B6– clusters were investigated at the B3LYP/6-311+G* level of theory, including the minimum energy pathways with the transition states connecting the corresponding reactants and products. In dynamic calculation, twenty-six isomers were optimized, including eleven novel isomers. In order to further refine the energies, single-point B3LYP/6-311+G(3df) calculations were carried out on the corresponding B3LYP/6-311+G* geometries of all isomers of B6, B6+, B6－ and the corresponding isomerization transition states. The stability of each isomer of B6 (singlet and triplet states), B6+ (doublet state) and B6－(doublet state) were analyzed from both thermodynamic and dynamic viewpoints.
Keywords:B6;Transition state;Intrinsic reaction coordinate;Barrier height.
 
 
 

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