广西师范大学学报（自然科学版） ›› 2016, Vol. 34 ›› Issue (3): 86-94.doi: 10.16088/j.issn.1001-6600.2016.03.012

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团簇CoFe2B2稳定性的密度泛涵理论研究

张成刚, 方志刚, 赵振宁, 王茂鑫, 刘继鹏, 徐诗浩, 韩建铭   

  1. 辽宁科技大学化学工程学院,辽宁鞍山114051
  • 收稿日期:2016-01-24 出版日期:2016-09-30 发布日期:2018-09-17
  • 通讯作者: 方志刚(1964—),男,辽宁鞍山人,辽宁科技大学教授,博士。E-mail:lnfzg@163.com
  • 基金资助:
    国家自然科学基金资助项目(51144008);国家级大学生创新创业训练项目(201510146039);辽宁省大学生创新创业训练项目(201510146009)

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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摘要： 运用密度泛函理论(density functional theory, DFT)方法,在Becke3LYP/Lanl2dz水平下,对团簇CoFe2B2各个可能的构型进行优化,最终得到9种优化构型。本文从动力学、热力学稳定性2个方面对这9种构型之间的异构化反应进行分析,发现异构化反应的限度受团簇热力学稳定性的影响,提出一种线性方程lnK=0.391 9ΔE+0.435 7以预测团簇异构化反应的限度;多数构型通过一种或多种通道向构型2(2)转化;构型1(4)、2(4)两者之间的反应为可逆反应,构型1(2)无异构化反应发生并且具有很好的稳定性,最终存在构型为1(2)、2(2)、1(4)、2(4),即戴“帽”三角锥和四角方锥两类构型。

关键词: 团簇CoFe2B2, 异构化反应, 稳定性, 密度泛函理论(DFT)

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)

中图分类号: 

  • O64
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