摘要
用密度泛函理论(DFT)的B3L YP方法,在6-31G*水平上,对(GaP)n,(GaP)n+和(GaP)n-(n=1~6)团簇的几何结构、红外光谱和热力学稳定性及电子态进行了研究.得到了(GaP)n,(GaP)n+和(GaP)n-(n=1~6)团簇的基态结构.结果表明:团簇的电荷状态对簇合物的结构有影响;在(GaP)n,(GaP)n+和(GaP)n-(n=1~6)团簇中,n=3,5团簇的基态结构较稳定.
The optimizing calculation of geometry,electronic state,vibrational frequency and thermodynamical stability for(GaP)n,(GaP)+n and (GaP)-n(n=1~6) clusters was carrie d out using density functional theory (DFT)B3LYP method with 6-31G* basis set.The ground state of(GaP)n,(GaP)^+n and (GaP)^-n(n=1~6) clusters were found.The results show that the electrical charge condition of the cluster has a great impact on the structure of the cluster.When n=3,5,among(GaP)n,(GaP)^+n and (GaP)^-n(n=1~6) clusters,the corresponding cluster is more stable.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2007年第1期91-96,共6页
Journal of Atomic and Molecular Physics
基金
西安理工大学挑战杯项目