密度泛函理论对GamAsn团簇的结构及稳定性的研究.PDF

中国科技论文在线 25 4 原 子 与 分 子 物 理 学 报 Vo l. 25 N o. 4 2008 8 JOU RNA L OF A T OM IC AN D M OLECUL AR PHYSICS Aug. 2008 : 1000- 0364( 2008) 04-0984- 07 Gam Asn 马德明, 李恩玲, 施 卫, 陈文志, 王海刚 ( , 710048) : 利用密度泛函理论( DFT ) 对Ga mAsn ( m = 1, 2; n= 1~ 5) 团簇的几何结构及稳定性进行了研究. 在B3LY P/ 6- 31G* 水平上进行了结构优化和频率分析, 得到了Ga mAsn ( m = 1, 2; n= 1~ 5) 团簇的基态 亚稳态结构. 结果表明, 在Ga mAsn ( m= 1, 2; n = 1~ 5) 团簇中, 团簇的稳定性随着总原子数的增多而增大 总原子数相同的团簇, As 原子多的团簇比Ga 原子多的团簇稳定 最高占据轨道( HO M O) 和最低空轨道 ( L U M O) 的能级差( Egap ) 随As 原子数的增加而变化, 且大体呈现奇偶交替变化规律 原子间的振动频率均 在太赫兹频段, 为GaAs 团簇纳米材料的太赫兹电磁波检测和太赫兹电磁波辐射提供了依据. : G amAs n 团簇 密度泛函理论( DFT ) 几何结构 振动频率 : O5611 1 : A Structures and stability of small Ga As clusters m n MA De-M ing , LI En-Ling, SH I Wei, CHEN Wen-Zhi, WANG H a-i Gang ( S cience School, Xi. an Un iversity of Technology, Xi. an 710048, China) Abstract: Geometric structures and stability of Gam Asn( m= 1, 2; n = 1~ 5) clusters have been studied using the density functional theory ( DFT ) . Structural optimization and frequency analysis were carried out at the * B3LYP/ 6-31G level. All ground state structures and meta-stable state structures of Gam Asn ( m= 1, 2; n= 1 ~ 5) clusters have been obtained. Our calculations reveal the stability of Gam Asn ( m = 1, 2; n = 1~ 5) clusters tends to increase w ith the increase of the number of total atoms. As-rich clusters are more stable than Ga-rich clusters generally among