广西师范大学学报（自然科学版） ›› 2017, Vol. 35 ›› Issue (3): 89-96.doi: 10-16088/j.issn.1001-6600.2017.03.011

• • 上一篇    下一篇

团簇V3B2成键及磁学性质研究

徐诗浩, 方志刚*, 韩建铭, 赵振宁, 陈林, 刘琪   

  1. 辽宁科技大学化学工程学院,辽宁鞍山114051
  • 出版日期:2017-07-25 发布日期:2018-07-25
  • 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:
    国家自然科学基金重点项目(51634004);国家级大学生创新创业训练计划(201610146033);辽宁省大学生创新创业训练计划(201610146011,201610146044,201510146009)

Bonding and Magnetic Properties of Cluster V3B2

XU Shihao,FANG Zhigang*,HAN Jianming,ZHAO Zhenning,CHEN Lin,LIU Qi   

  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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摘要： 为深入研究团簇V3B2中成键方式及磁学性质,基于密度泛函理论(density functional theory,DFT)B3LYP/Lanl2dz水平对团簇V3B2进行全参数优化,对优化构型的轨道杂化和电子结构进行了系统的研究。基于总态密度及分波态密度的分析发现团簇V3B2所有存在的稳定构型中,V—B键的形成主要是V-3p、V-3d、B-2p的p-d-p杂化,与文献报道的p-d杂化及s-p-d杂化有所不同,且进一步的研究发现B-2p、V-3d、V-4s的p-d-s杂化及B-2s、V-4s的s-s杂化也对该键的形成有一定贡献,至今未见文献报道。基于轨道自旋态密度的磁性分析表明B的掺杂导致了团簇磁性的下降,团簇磁矩基本上是由V-3d轨道中未成对电子贡献。

关键词: 团簇V3B2, 成键, 磁性, 密度泛函理论(DFT)

Abstract: For the in-depth study of the bonding and the magnetic properties of V3B2 cluster, the hybridization of orbitals and the electronic structures of the optimized structures are studied systematically with the whole parameter optimization of cluster V3B2 under the level of DFT B3LYP/Lanl2dz .The analysis of the total density of states and partial density of states show that the formation of the V-B bond is mainly from the p-d-p hybrid from V-3p, V-3d and B-2p in all existing stable configuration of cluster V3B2, rather than the p-d hybrid or the s-p-d hybrid as reported. A further study shows that the p-d-s hybrid from B-2p, V-3d and V-4s as well as the s-s hybrid from B-2s and V-4s, also have contribution to the formation of the V-B bond, which is not reported before. Magnetic analysis based on the spin state density shows that the B-doping leads to the decrease of the magnetic properties. The magnetic moment of cluster is basically contributed by the unpaired electrons in the V-3d orbit.

Key words: cluster V3B2, bonding, magnetism, density functional theory (DFT)

中图分类号: 

  • O641
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