Al_(12)Pb团簇几何构形对其稳定性的影响

基于第一性原理,在密度泛函理论框架下,用局域密度近似(LDA)和广义梯度近似(GGA)研究20面体Al12Pb团簇的几何构形和稳定性,计算了束缚能(BE)、电子亲合能、原子间平衡间距、最高占据轨道(HOMO)与最低未占据轨道(LUMO)间的能隙和最高占据轨道(HOMO)电子构型.此外,还计算了团簇的原子相互作用能.结果表明:具有C5v对称性团簇Al12Pb的束缚能比具有Ih对称性团簇Al12Pb的束缚能更低,稳定性更好;计算数据与实验结果相符合.

The Stability of Al_(12)Pb Cluster Affected by its Geometry Structure

Based on the first-principle,the geometry structure of the icosahedral Al12Pb cluster is investigated using the generalized gradient approximation(GGA) and the local density approximation(LDA) under density functional theory framework,and its binding energy(BE),electron affinity,equilibrium interatomic distances,the ga Pb between the highest occupy orbit(HOMO) and the lowest unoccupy orbit(LUMO) and HOMO electron configuration are calculated.Else,the interactional potential of atoms in Al12Pb clusters is calculated.The result is proven that the binding energy of the Al12Pb cluster with the C5v symmetry is lower than that of the Al12Pb cluster with the Ih symmetry and its stability is better.The computational data and experimental result are in agreement.