3d过渡金属掺杂M2@Si20(M=Sc-Zn)团簇的密度泛函理论研究  

Density functional theory study of 3d transition metal-doped M2@Si20(M=Sc-Zn)clusters

作　　者：傅院霞[1] 屈苏平 王莉[1] 肖伟[1] FU Yuan-Xia;QU Su-Ping;WANG Li;XIAO Wei(Department of Science, Bengbu University, Bengbu 233030, China)

机构地区：[1]蚌埠学院理学院,蚌埠233030

出　　处：《原子与分子物理学报》2020年第3期385-389,共5页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11604003);安徽省高校自然科学研究重点项目(KJ2019A0857);蚌埠学院国家级培育项目(2018GJPY05)。

摘　　要：利用密度泛函理论(DFT)研究3d过渡金属掺杂硅团簇的几何结构和稳定性,计算了绝热电子亲和能和垂直电离能,内嵌双金属间距,自旋磁矩等.结果表明内嵌的Sc、Ti、V、Mn金属二聚体和十二面体硅笼构成了稳定的富勒烯结构,随着d电子数目的增加其内嵌的富勒烯构型有部分畸变,总体而言Si20团簇掺杂双金属后稳定性得到了提高.The geometric properties and stabilities of 3d transition metal-doped silicon clusters have been investigated by the density functional theory(DFT).And also the adiabatic electron affinities(AEAs),the vertical ionization potentials(VIPs),the distances in metal dimers and the spin magnetic moments of the M2@Si20(M=Sc-Zn)clusters have been investigated.The calculations show that the dodecahedron fullerene cage Si20 can be fully stabilized by encapsulating a metal dimmer of Sc,Ti,V,Mn and the stability of the silicon cage has been enhanced by doped with metal atoms.But as the number of d electrons increases,the embedded fullerene configuration is partially distorted.

关 键 词：密度泛函理论 金属掺杂的硅团簇 几何结构 电子亲和能 电离能 

分 类 号：O65[理学—分析化学]