Ga_(9-n)As_n(n=0～9)系列团簇能量和稳定性的研究  

The Study of Energy and Stability of Ga_(9-n)As_n(n=0～9)Series Clusters

作　　者：姜科[1] 刘乔升 杨建宋[2] 

机构地区：[1]杭州师范大学经亨颐学院,浙江杭州311121 [2]杭州师范大学理学院,浙江杭州310036

出　　处：《杭州师范大学学报（自然科学版）》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)

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.

关 键 词：砷化镓团簇 基态结构 稳定性 

分 类 号：O561[理学—原子与分子物理]