(GaP)_n,(GaP)_n^+和(GaP)_n^-(n=1~6)团簇的几何结构与稳定性(英文)

The geometric structure and stability of(GaP)_n,(GaP)_n^+ and(GaP)_n^-(n=1～6) Clusters

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.