LamAg(m=1-4)小团簇的结构和稳定性密度泛函研究

Density functional theory(BPW91)study of structure and stability of LamAg(m=1-4)clusters

采用密度泛函BPW91方法研究了二元合金小团簇LamAg(m=1-4)的结构和稳定性。计算得到了LamAg(m=1-4)体系的稳定结构,确定出基态构型并计算其结合能。计算结果显示LaAg体系的平均结合能最小,结构相对不稳定,而La4Au体系基态结构的平均结合能最大,结构相对稳定。同时计算了体系基态结构的能隙,La4Ag的能隙最大,其化学活性最弱;La3Ag小团簇的能隙最低,其化学活性最强。

Small clusters LamAg(m=1-4)are studied using density functional theory at BPW91 method with pseudopotentials.The stable and the ground state structures of LamAg(m=1-4)are optimized.The binding energies of the ground state structures for LamAg(m=1-4)clusters are obtained.The results show that the average binding energy of LaAg cluster is the smallest which means that this cluster is unstable,and the average binding energy of La4Ag cluster is the biggest which means that this cluster is very stable.The HOMO-LUMO gap of La4Ag is the biggest and which of La3Ag cluster is the smallest.