TM_(13-n)X_(n)(TM=Fe,Co,Ni;X=Si,Ge;n=1-3)团簇的结构和性质研究  

Theoretical Study of the Structures and Electronic Properties of TM_(13-n)X_(n)(TM=Fe,Co,Ni;X=Si,Ge;n=1-3)

作　　者：刘潇 李沉思 宋薇 LIU Xiao;LI Chensi;SONG Wei(School of Science,Henan Institute of Technology,Xinxiang 453003,China)

机构地区：[1]河南工学院理学部,河南新乡453003

出　　处：《河南工学院学报》2023年第4期32-39,共8页Journal of Henan Institute of Technology

基　　金：河南省高等学校重点科研项目(22A150009,22B430013)。

摘　　要：研究二元过渡金属团簇的性质,对设计新型纳米材料、纳米电子元件和高密度磁存储器的制备具有重要意义。本文利用密度泛函理论方法对TM_(13-n)X_(n)(TM=Fe,Co,Ni;X=Si,Ge;n=1-3)团簇的几何结构、相对稳定性、电子性质以及磁性进行了系统的研究。结果表明,掺杂Si和Ge原子后的TM_(13-n)X_(n)团簇的稳定性均有所增强,掺杂团簇的非金属性提高,吸电子能力增强,而其磁性却都有不同程度的减弱。The properties of binary transition metal doped clusters have an important significance for the nano-electronic components and high-density magnetic memory,which is conducive to the design of new nanomaterials.In this manuscript,we systematically investigated the geometric structure,relative stability,electronic properties and magnetic properties of the clusters TM_(13-n)X_(n)(TM=Fe,Co,Ni;X=Si,Ge;n=1-3),based on the Fe-series transition metal TM_(13)(TM=Fe,Co,Ni)clusters doped silicon and germanium atoms.Results show that the stability of TM_(13-n)X_(n) clusters is improved after doping Si and Ge atoms,and the nonmetallic properties and electron absorption ability of the clusters are enhanced,while the magnetic properties of the clusters are weakened.

关 键 词：磁性 电荷转移 密度泛函理论 电离势 电子亲和势 

分 类 号：O64[理学—物理化学]