Ni_(x)Pt(x=1-9)合金团簇结构稳定性与磁性的第一性原理研究  

First-principles Study on Structural Stability and Magnetism of Ni_(x)Pt(x=1-9)Alloy Clusters

作　　者：岳莉[1] YUE Li(Kaili University,Kaili,Guizhou,556011,China)

机构地区：[1]凯里学院理学院,贵州凯里556011

出　　处：《凯里学院学报》2021年第6期21-26,共6页Journal of Kaili University

基　　金：贵州省本科教学工程—卓越物理教师教育培养计划(20161112011)。

摘　　要：利用基于密度泛函理论的第一性原理对Ni_(x)Pt(x=1-9)合金团簇的结构稳定性与磁性进行系统的研究,结果显示:Pt原子的掺杂仅对纯Ni团簇的几何结构产生微小的改变,但是与纯Ni团簇相比其平均束缚能却改变许多,所研究尺寸的团簇中,掺杂的平均束缚能比纯团簇的要高,即合金团簇的稳定性比纯团簇要强.另外,Ni_(x)Pt(x=1-9)团簇的HOMO-LUMO能隙随着原子总数N=x+1的增多出现振荡行为,随着团簇总原子数的增加,合金Ni_(x)Pt团簇的自旋总磁矩总体比纯Ni_(x)+1团簇小,但最后都趋于相近,整个过程中,Pt原子得到的电子数逐渐增大.The structural stability and magnetic properties of Ni_(x)Pt(x=1-9)alloy clusters were systematically studied by using first principles of density functional theory.The results show that:compared with pure Ni clusters,the average binding energy changes a lot.In the studied size clusters,the average binding energy of doping is higher than that of pure Ni clusters.In other words,the stability of alloy clusters is stronger than that of pure Ni clusters.In addition,the HOMO-LUMO gap of Ni_(x)Pt(x=1-9)clusters oscillates with the increase of the total number of atoms.With the increase of the total number of atoms in the clusters,the total magnetic moments of the alloy Ni_(x)Pt clusters are generally smaller than those of the pure Ni_(x)+1 clusters,but they tend to be close in the end.During the whole process,the number of electrons obtained by Pt atom gradually increases.

关 键 词：最低能量结构 能级 稳定性 磁性 

分 类 号：O4[理学—物理]