文献类型：期刊文献

中文题名：用密度泛函理论研究ZrnB(n=1-13)团簇的结构及性质

英文题名：Study on Structures and Properties of Zr_nB(n=1-13) Clusters Using DFT

作者：雷雪玲[1];祝恒江[1];王先明[1];罗有华[2]

机构：[1]新疆师范大学数理信息学院,乌鲁木齐830054;[2]华东理工大学理学院

年份：2008

卷号：24

期号：9

起止页码：1655

中文期刊名：物理化学学报

外文期刊名：Acta Physico-Chimica Sinica

收录：CSTPCD;;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(XJNU0730);新疆师范大学优先发展学科基金资助项目

语种：中文

中文关键词：ZrnB团簇;基态结构;电子性质;磁性

外文关键词：ZrnB cluster; Ground-state structure; Electronic property; Magnetism

摘要：利用密度泛函理论,得到了ZrnB(n=1-13)团簇的基态结构,计算并讨论了团簇能量的二阶差分和离解能.结果表明,n=2,5,12时,相应团簇较稳定,特别是Zr5B团簇的稳定性最高.同时分析了ZrnB团簇的电子性质及磁性,结果显示能隙随n值的增大出现奇偶振荡趋势,特别是Zr12B团簇的能隙只有0.015eV,表明该团簇已具有金属性.电荷转移随n值增大,整体呈增大趋势,除了二聚体ZrB,电荷由B原子转移到Zr原子.利用Mulliken布居分析得到二聚体ZrB(5.000μB)和团簇Zr4B(3.000μB)的磁矩较大,ZrnB团簇中总磁矩主要来自Zr原子的4d轨道.
The ground-state structures of ZrnB（n=1-13） clusters were determined by using density functional theory （DFT）. The second-order energy differences and fragmentation energies of the ground-state structures were calculated and discussed. The results indicated that the relative stabilities of Zr2B, Zr5B, and Zr12B were stronger than these of other sized clusters, especially Zr5B cluster possessed the highest stability. The electronic properties and magnetism were analyzed. The results showed that the energy gap of clusters presented an odd-even oscillation tendency along with n increase, especially, the energy gap of Zr12B cluster was as small as 0.015 eV, implying that Zr12B cluster possessed metallic-like features. The charge transfer gradually strengthened along with the n increase. For ZrnB（n=1-13） clusters but n=1 （ZrB）, we found charge transferred from B to Zr site. The magnetic moment of ZrB（5.000 μB） and Zr4（3.000 μB） were bigger and the total magnetic moment of ZrnB clusters mainly came from the localed 4d orbital of Zr atom.