物理学报Issue(4)：1-9,9.DOI:10.7498/aps.64.042102
SimGen(m+n=9)团簇结构和电子性质的计算研究∗
Computational study of structures and electronic properties of SimGen (m+n=9) clusters
摘要
Abstract
The researches of the structural and electronic properties of silicon and germanium clusters are of great significance for developing novel microelectronic materials. This paper aims to study the geometric structures and electronic proper-ties of SimGen (m+n=9) clusters by combining genetic algorithm and density functional tight binding method. The study shows that there are two low energy stable atomic stacking configurations for SimGen(m+n=9) clusters: one is a pentagon double cone stacking two small adjacent pyramids, the other is a tetrahedron close packing with a Ge atom on a bridge. Both stacking configurations are changed greatly with gradually increasing the Ge atom number in the cluster. The shape of the lowest-energy configuration changes from the pentagon double cone stacking two adjacent pyramids on the same side into the pentagon double cone stacking two adjacent pyramids on both sides of the up and down. With this change, the electron distribution and the gap of the highest occupied molecular orbital and the lowest unoccupied molecular orbital gap are obviously dependent on the difference in components of Ge and Si elements contained.关键词
团簇/密度泛函紧束缚/电子性质/计算机模拟Key words
cluster/density functional tight binding/electronic property/computer simulation引用本文复制引用
吴丽君,随强涛,张多,张林,祁阳..SimGen(m+n=9)团簇结构和电子性质的计算研究∗[J].物理学报,2015,(4):1-9,9.基金项目
国家重点基础研究发展计划(批准号:2011CB606403)、中央高校基本科研业务费专项资金(批准号：N110205001)和国家自然科学基金(批准号:51171044)资助的课题.* Project supported by the National Basic Research Program of China (Grant No.2011CB606403), the Fundamental Research Funds for the Central Universities, China (Grant No. N110205001), and the National Natural Science Foundation of China (Grant No.51171044) （批准号:2011CB606403）
