原子与分子物理学报Issue(1)：83-87,5.DOI:10.3969/j.issn.1000-0364.2016.02.014
AlnMgm（n＋m＝6，7；m＝1，2）团簇的稳定性与电子结构
The stability and electronic structure of AlnMgm(n+m=6,7;m=1,2) clusters
摘要
Abstract
The global low-energy structures of AlnMgm(n+m=6,7;m=1,2)clusters are searched by using ge-netic algorithm combined with empirical potentials , the stability and electronic structure are studied by ab initio method.The results indicate that Al n Mgm clusters have a few isomers with close energies .The interaction between Mg atoms is much weaker than the interaction between Al atoms , and magnesium atoms tend to form more Mg-Al bonds in the stable structures .NBO charge indicates that magnesium transfers electrons to aluminum , and the charge on Al atoms depends strongly on the number of connected Mg atoms .Analysis on the electronic structure shows that the energy levels of occupied orbital decrease slightly with the increase of the cluster size , and the levels are lower when the cluster contains only one magnesium atom .The energy gap of Al n Mg m cluster is about 5.30 eV.关键词
AlnMgm团簇/稳定性/电子结构/遗传算法/从头计算Key words
AlnMgm(n+m=6,7 m=1,2)/Stability/Electronic structures/Genetic algorithm/Ab initio cal-culation分类
化学化工引用本文复制引用
王洁琼,杨慧慧,陈宏善..AlnMgm（n＋m＝6，7；m＝1，2）团簇的稳定性与电子结构[J].原子与分子物理学报,2016,(1):83-87,5.基金项目
国家自然科学基金（11164024）；西北师范大学科技创新工程 （）
