摘要
用密度泛函理论(DFT)的B3LYP方法在6-31G*水平上对GanN+(n=2~8)和GanN2+(n=1~7)阳离子团簇的几何结构、稳定性和振动频率等进行研究,得到GanN+(n=2~8)和GanN2+(n=1~7)阳离子团簇的基态结构.其中,GanN+(n=2~8)团簇在总原子数≤6时,其几何结构为平面结构,总原子数>6时,其几何结构为立体结构,N原子位于立体结构的中心;GanN2+(n=2~7)团簇在总原子数≤7时,其基态几何结构为平面结构,总原子数>7时,其基态几何结构为立体结构;原子总数为奇数的团簇Ga4N+,Ga6N+,Ga3N2+和Ga5N2+的基态结构较稳定.
The B3LYP method of density functional theory (DFT) is used to optimize geometry configuration, stability and frequency calculation of Gan N ^+ ( n = 2 - 8) and GanN2^+ ( n = 1 - 7) cation clusters at the level of 6-31G^+ . Ground state of GanN^+ ( n = 2 - 8) and GanN^+ (n = 1 -7) clusters are obtained. The geometry of clusters transforms from a planar structure to a spacial structure as cluster sizes of GanN^+ (n=2-8) and GanN2^+ (n= 1 -7) are increased to 6 and 7, respectively. Among GanN^+ (n=2- 8) and GanN2^+ (n= 1 -7) cation clusters, Ga4N^+, Ga6N^+, Ga3N2^+ and Ga5N2^+ are stabler.
出处
《计算物理》
EI
CSCD
北大核心
2007年第4期480-486,共7页
Chinese Journal of Computational Physics
基金
陕西省科技攻关计划(立项号:2005k06-G25)资助项目