钒掺杂硫化锌团簇稳定性和磁性质研究  

Researches on the stability of V-doped ZnS clusters

作　　者：谢建明[1] 陈红霞[1] 

机构地区：[1]盐城师范学院物理科学与电子技术学院,盐城224002

出　　处：《原子与分子物理学报》2016年第4期627-632,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11247235;11404279);江苏省高校自然科学基金(11KJB140013);江苏省青蓝工程(QLP)

摘　　要：本文采用密度泛函理论研究了V原子单掺杂和双掺杂(ZnS)12团簇的几何结构和能量稳定性.我们考虑了三种掺杂方式:替代掺杂,外掺杂和内掺杂.单掺杂时,替代掺杂团簇是最稳定结构,而对于双掺杂,外掺杂团簇是最稳定结构.团簇磁矩主要来自V-3d态的贡献,4s和4p态也贡献了一小部分磁矩.由于轨道杂化,相邻的Zn和S原子上也产生少量自旋.结果显示V原子间的磁性耦合是短程相互作用.相邻V原子之间的磁性耦合由直接的V-V反铁磁耦合和两个V和S原子之间通过p-d杂化产生的铁磁耦合这两中相互作用的竞争来决定.The structure and magnetic properties of （ ZnS） 12 clusters doped with one and two V atoms have been studied in term of a first-principles method.Substitutional, exohedral, and endohedral doping are considered . The substitutional isomer is found to be most favorable in energy for monodoped clusters , while the exohedral iso-mers are found to be most favorable for bidoped clusters .The magnetic moment is mainly contributed by the 3 d component of V atom , while the 4s and 4p orbitals also have certain contributions .Due to the hybridization inter-action, a small magnetic moment is induced in nearest neighboring S and Zn atoms .The result means that mag-netic coupling between the two Cr atoms is short -ranged.

关 键 词：密度泛函理论 团簇 掺杂 稳定性 

分 类 号：O469[理学—凝聚态物理]