原子与分子物理学报2017，Vol.34Issue(1)：61-70,10.DOI:103969/j.issn.1000-0364.2017.02.010
GaSin(n=1-6)团簇结构和稳定性的第一性原理研究
First-principles study on geometries and stabilities of small GaSin (n =1-6) clusters
摘要
Abstract
The equilibrium geometries,electronic configurations,stabilities and vibrational properties of GaSin (n =1-6) clusters have been investigated at the B3LYP/6-311 + G(d) level available in Gaussian03 program.Our calculations reveal that the most stable structure of GaSin (n =1-6) clusters basically keeps the analogous frameworks as the pure Sin + 1 clusters,and the doped Ga atom is always adsorbed at a surface site.For the most stable isomers,charge transfer is found to proceed from Ga atom to the Sin framework;both the binding and fragmentation energies suggest that GaSi3 and GaSi5 have stronger stability.By investigating the vibrational properties,we have found that the maximal IR active vibrational frequencies of GaSin (n =1-6) clusters are attributed to the relative movements of the Ga atom and the Sin framework.With the increasing of Si atoms,GaSin clusters will have stronger nonlinear optical effect and be easier to polarize by external electromagnetic field.关键词
GaSin团簇/几何结构/稳定性/振动频率Key words
GaSin clusters/Geometry structures/Stabilities/Vibrational frequencies分类
数理科学引用本文复制引用
杨阿平,温俊青,郭平..GaSin(n=1-6)团簇结构和稳定性的第一性原理研究[J].原子与分子物理学报,2017,34(1):61-70,10.基金项目
陕西省教育厅专项科研计划项目(2013JK0630) （2013JK0630）
