硅掺杂镍团簇Ni_(x)Si(x=1-9)稳定性及磁性研究  

Stability and Magnetic Properties of Silicon Doped Nickel Clusters Ni_(x)Si(x=1-9)

作　　者：岳莉[1] YUE Li(School of Science,Kaili University,Kaili,Guizhou556011,China)

机构地区：[1]凯里学院理学院,贵州凯里556011

出　　处：《贵州工程应用技术学院学报》2022年第3期36-40,共5页Journal of Guizhou University Of Engineering Science

基　　金：贵州省教育厅自然科学研究项目“掺杂和表面修饰对硅低维纳米材料改性的理论研究”,项目编号:黔教合KY字[2019]183。

摘　　要：基于密度泛函理论,利用第一性原理系统研究了Ni_(x)Si(x=1-9)合金团簇的结构稳定性与磁性,结果显示:硅原子的掺杂对纯镍团簇的几何结构仅产生微小改变,但是,与纯镍团簇相比较发现平均结合能却改变许多,单原子硅的掺杂使得二元团簇平均结合能比单元团簇的要高,促使掺杂后团簇的稳定性明显增强。Ni_(x)Si(x=1-9)团簇的能隙呈现出随着团簇尺寸的增加逐渐减小的演化规律,Ni_(x)Si(x=1-9)与Ni_(x)+1(x=1-9)团簇总磁矩随着团簇尺寸的增加先增大后各自饱和的行为。此外,随着团簇尺寸的增加,硅原子提供配对的电子数逐渐增大。The structural stability and magnetic properties of Ni_(x) Si(x=1-9)alloy clusters were systematically studied based on the first principles of density functional theory.The results show that:However,compared with pure Ni clusters,the average binding energy changes a lot.The doping of single atom Si makes the average binding energy of binary clusters higher than that of unit clusters,which enhances the stability of the clusters after doping.The energy gap of Ni_(x) Si(x=1-9)clusters gradually decreases with the increase of cluster size,and the total magnetic moment of Ni_(x) Si(x=1-9)and Ni_(x)+1(x=1-9)clusters increases first and then saturates respectively with the increase of cluster size.In addition,with the increase of cluster size,the number of electrons provided by Si increases gradually.

关 键 词：基态结构 稳定性 磁性 

分 类 号：O469[理学—凝聚态物理]