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.
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)
出处
《河南工学院学报》
CAS
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)。
关键词
磁性
电荷转移
密度泛函理论
电离势
电子亲和势
magnetic property
charge transfer
density functional theory
ionization potential
electron affinity
