Ga_(12-n)As_n(n=0～12)系列团簇基态结构及稳定性的研究

Ground-state Structure and Stability of Ga_(12-n)As_n(n=0～12) Cluster

在基于第一性原理的ADF程序平台上,对Ga12-nAsn（n=0~12）系列团簇的基态结构、能量、能隙、电离能和亲和势等物理性质进行了随机筛选和精确计算.对结果的分析表明,随着n的增加,团簇的总能量几乎呈线性下降,电离能从5.9eV上升到7.3eV,亲和能在2.0~2.7eV之间波动,电离能比亲和能大,HOMO-LUMO能隙从0.6eV上升到2.2eV,并在n=4~9之间,呈现明显的奇偶性振荡,与能量的二阶差分所显示的相一致,表明在n=3、5、11处团簇将具有较高的稳定性.

The ground-state structure,energy,energy gap,ionization potential and electron affinity of Ga12-nAsn（n=0~12）cluster are investigated on a random basis using the first-principle Amsterdam Density Functional（ADF）program.The results show that with the increase of n,the total energy of the cluster drops almost linearly,while the ionization potential increases from 5.9eV to 7.3eV,and the electron affinity fluctuates between 2.0eV and 2.7eV.The ionization potential is obviously larger than the electron affinity of the same cluster.The HOMO-LUMO energy gap increases from0.6eV to 2.2eV,and the values oscillate between n=4and n=9,which agrees with the second energy difference.Furthermore,the cluster shows a higher stability when n=3,5and 11.