摘要
采用基于第一性原理的ADF程序,对Ga9-n Asn(n=0～9)系列团簇的基态结构、能量、稳定性和电离能等物理性质进行了系统的计算和分析.结果表明,随着n的增加,团簇的结合能将呈线性增加,电离能在5.5和7eV左右波动,亲和能在2.5～3eV波动,电离能明显大于亲和能.在n=5和n=6附近,Ga9-n Asn(n=0～9)团簇的稳定性最高.
The ground-state structure, energy, stability, ionization energy and other physical properties of Ga9-nAsn（n=0-9） series clusters were calculated and analyzed using ADF program based on first principle. The results show that the binding energy of the cluster increases in linear with the increase of n, the ionization energy fluctuates between 5.5 to 7 eV, and affinity energy waves from 2.5 to 3 eV, the ionization energy is significantly greater than the affinity. The stability of the cluster is the highest near n= 5 and n= 6.
出处
《杭州师范大学学报（自然科学版）》
CAS
2013年第6期517-523,共7页
Journal of Hangzhou Normal University(Natural Science Edition)
基金
国家自然科学基金项目(11274084)
关键词
砷化镓团簇
基态结构
稳定性
gallium arsenide cluster
ground state structure
stability
