文献类型：期刊文献

中文题名：密度泛函理论研究BnNi(n=6-12)团簇的结构和磁性

英文题名：Structures and magnetism of B_nNi (n=6—12) clusters from density-functional theory

作者：雷雪玲[1];祝恒江[1];葛桂贤[2];王先明[1];罗有华[3]

机构：[1]新疆师范大学数理信息学院,乌鲁木齐830054;[2]石河子大学师范学院物理系,石河子832003;[3]华东理工大学理学院

年份：2008

卷号：57

期号：9

起止页码：5491

中文期刊名：物理学报

外文期刊名：Acta Physica Sinica

收录：CSTPCD;;EI(收录号：20084211645255);Scopus;北大核心:【北大核心2004】；CSCD:【CSCD2011_2012】；

基金：新疆师范大学优秀青年教师科研启动基金(批准号:XJNU0730);新疆师范大学优先发展学科基金资助的课题~~

语种：中文

中文关键词：BnNi团簇;基态结构;磁性

外文关键词：Bn Ni clusters, ground-state structure, magnetism

摘要：基于第一性原理,用密度泛函理论中的广义梯度近似(generalized gradient approximation,GGA)方法,在充分考虑自旋多重度的前提下,优化并得到了Bn(n=6—12)和BnNi(n=6—12)团簇的平衡构型,按照能量最低原理确定其基态结构.Bn团簇的计算结果与已有的理论结果相一致.当Ni原子掺杂在Bn团簇中,B12Ni团簇的基态结构为平面结构,其余均为三维结构.基态结构的自旋多重度除了n=8以外呈现2,1交替的规律.计算团簇基态结构的平均结合能(Eb)、团簇能量的二阶差分(Δ2E)和能隙(HOMO-LUMO,gap)均表明n=8为BnNi(n=6—12)团簇的幻数,即B8Ni团簇较相邻团簇稳定.计算团簇的磁矩表明B8Ni团簇磁矩最大(2μB),团簇总磁矩和平均磁矩随团簇尺寸增大呈现奇偶振荡趋势且磁矩主要由Ni原子的3d轨道提供.
Based on the first-principle, all geometric structures of Bn and Bn Ni clusters with n = 6--12 have been optimized by using density functional theory with generalized gradient approximation, the equilibrium geometries for different spin multiplicities and ground-state structures have been determined. The results of Bn clusters are in good agreement with previous conclusions. When the Ni atom is doped in Bn clusters, the ground-state structure of the Bn Ni clusters favor three dimensional, but B12 Ni cluster has the planar structure. The spin muhiplicity of ground-state structures, except for n = 8, obey the 2 and 1 alternate rule. The average atomic binding energies （Eb）, second-order energy differences （△2 E） and the HOMO-LUMO （gap） of ground-state structures have been calculated and discussed. The results indicated that n = 8 is the magic number of BnNi（ n = 6--12） clusters, implying that B8Ni cluster possess relatively higher stability. Calculated results on the magnetic moments show that the magnetic moment of B8Ni cluster is the biggest （2μB）, the total magnetic moment and the average magnetic moment of clusters show the odd-even oscillation tendency along with the size increasing, and the magnetic moment is mainly provided by the 3 d orbital of Ni atom.