Journal of Guangxi Normal University(Natural Science Edition) ›› 2017, Vol. 35 ›› Issue (4): 76-83.doi: 10.16088/j.issn.1001-6600.2017.04.011

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DFT Study on the Reactive Activity of Cluster Co5B2

LI Wenbo, FANG Zhigang*, ZHAO Zhenning, CHEN Lin, XU Shihao,HAN Jianming, LIU Qi, CUI Yuandong   

  1. School of Chemical Engineering,University of Science and Technology Liaoning, Anshan Liaoning 114051, China
  • Online:2017-07-25 Published:2018-07-25

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Abstract: After the structure, energy and frontier orbitals of cluter Co5B2 have been systematically investigated by using the density functional theory method at B3LYP/Lan12dz level, the following conclusions were obtained: there are three types of structure from 8 optimized configurations of Co5B2 with spin doublet and quartet states, and the most stable configuration is monocapped quadrilateral dipyramid. The configuration 1(2) is the most stable with the minimum energy and the maximum binding energy. The consistent conclusion obtained from three aspects, the HOMO-LUMO of cluter, the HOMO-LUMO orbital energy gap and the Koopman’s theorem is that the reactive activity of configuration from spin doublet state is growing with the increase of energy and that of configuration 4(2) is the strongest, while the reactive activity of configuration from spin quartet state is decreasing with the increase of energy except 1(4) and that of configuration 2(4) is the strongest.

Key words: density functional theory, structure, energy, HOMO-LUMO, reactive activity

CLC Number: 

  • O641.121
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