团簇Co5B2反应活性的DFT研究

doi:10.16088/j.issn.1001-6600.2017.04.011

摘要/Abstract

摘要： 采用密度泛函理论对团簇Co₅B₂在B3LYP/Lan12dz水平下进行研究,在考虑电子的自旋多重度的情况下对其结构、能量和前线轨道研究后得出以下结论:团簇Co₅B₂的8个稳定构型在二、四重态下具有3种结构,以单“帽”四角双锥结构为主;构型1⁽²⁾能量最低,结合能最大,结构最稳定;团簇Co₅B₂的HOMO-LUMO图、能隙差和库普曼斯定理一致说明二重态构型的反应活性随能量的升高而增强,其中构型4⁽²⁾最强,四重态构型除1⁽⁴⁾外,其余构型随能量的升高反应活性降低,其中构型2⁽⁴⁾的反应活性最强。

关键词: 密度泛函理论, 结构, 能量, HOMO-LUMO, 反应活性

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

中图分类号:

O641.121

李雯博,方志刚,赵振宁,陈林,徐诗浩,韩建铭,刘琪,崔远东. 团簇Co₅B₂反应活性的DFT研究[J]. 广西师范大学学报（自然科学版）, 2017, 35(4): 76-83.

LI Wenbo, FANG Zhigang, ZHAO Zhenning, CHEN Lin, XU Shihao,HAN Jianming, LIU Qi, CUI Yuandong. DFT Study on the Reactive Activity of Cluster Co₅B₂[J]. Journal of Guangxi Normal University(Natural Science Edition), 2017, 35(4): 76-83.

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团簇Co₅B₂反应活性的DFT研究

DFT Study on the Reactive Activity of Cluster Co₅B₂

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