Journal of Guangxi Normal University(Natural Science Edition) ›› 2016, Vol. 34 ›› Issue (3): 86-94.doi: 10.16088/j.issn.1001-6600.2016.03.012

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The Density Functional Theory Study on Stability of Cluster CoFe2B2

ZHANG Chenggang, FANG Zhigang, ZHAO Zhenning, WANG Maoxin,
LIU Jipeng, XU Shihao, HAN Jianming   

  1. School of Chemical Engineering, University of Science and Technology Liaoning, Anshan Liaoning 114051, China
  • Received:2016-01-24 Online:2016-09-30 Published:2018-09-17

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Abstract: Nine stable configurations were gained after a series of cluster CoFe2B2 models were optimized and calculated under the Becke3LYP/Lanl2dz level by using density functional theory (DFT) method. Isomerization reactions of those stable configurations were studied from thermodynamics and dynamics. A logarithmic equation is proposed to predict the limit of isomerization reaction, namely lnK=0.391 9ΔE+0.435 7; most of stable configurations were converted to configuration 2(2) through one or more doors and the isomerization reaction of configurations 1(4)/2(4) is reversible; there is no isomerization of configuration 1(2) taking place, and the final existence of cluster CoFe2B2 are configurations 1(2) 2(2) 1(4) 2(4), namely capped triangular and quadrangular pyramid structures.

Key words: cluster CoFe2B2, isomerization reaction, stability, density functional theory(DFT)

CLC Number: 

  • O64
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