文献类型：期刊文献

中文题名：密度泛函理论研究Mg_nO_n(n=2—8)团簇的结构和电子性质

英文题名：Density functional theory study of the structure and electronic properties of Mg_nO_n(n=2—8) clusters

作者：葛桂贤[1];罗有华[2]

机构：[1]石河子大学师范学院物理系,石河子832003;[2]华东理工大学物理系,上海200237

年份：2008

卷号：57

期号：8

起止页码：4851

中文期刊名：物理学报

外文期刊名：Acta Physica Sinica

收录：CSTPCD;;EI(收录号：20083811567979);Scopus;北大核心:【北大核心2004】；CSCD:【CSCD2011_2012】；

基金：石河子大学科研基金(批准号:RCZX200747)资助的课题~~

语种：中文

中文关键词：MgnOn团簇;几何结构;电子性质

外文关键词：MgnOn clusters,geometries,electronic properties

摘要：采用密度泛函理论中的广义梯度近似对MgnOn(n=2—8)团簇的几何构型进行优化,并对能量、频率和电子性质进行了计算.结果表明,当n=2,3时,团簇的最低能量结构是平面结构;当n≥4时,团簇的最低能量结构可以看成是由Mg2O2和Mg3O3单元组成的三维结构.O—Mg—O的钝角和较多的电荷转移对团簇的稳定性起着重要的作用.随着团簇尺寸的增大,转移的电荷逐渐增加,转移的电荷量有达到块体中电荷值的趋势.团簇的垂直电离势、亲和势和最高已占据轨道与最低未占据轨道的能隙表明,Mg3O3和Mg6O6是稳定的团簇.
Geometric structures of MgnOn（n=2—8） clusters are optimized by using the generalized gradient approximation density functional theory.Energy,vibrational frequency and electronic properties have been calculated.The geometries of the global minima of MgnOn（n=2,3） are ring-like.The three-dimensional structures of MgnOn（n≥4） may be built from Mg2O2 and Mg3O3 rings.The stability of clusters gained from obtuse O—Mg—O angles and much charge transfer.The transferred charge increases between Mg and O atoms with cluster size increasing,showing a tendency towards bulk charges.Mg_3O_3 and Mg6O6 clusters are shown to be more stable than neighboring ones by the investigations on vertical ionization potential,electron affinities and the energy gaps between the highest occupied and lowest unoccupied molecular orbitals.