1673-159X

CN 51-1686/N

AuNM2(N=1-4,M=Cu,Ag,Pd,Pt)团簇的稳定性

Stability of Small AuNM2(N=1-4,M=Cu,Ag,Pd,Pt) Clusters

  • 摘要: 在相对论有效势 (RECP) 近似下, 用基于密度泛函理论 (Becke3LYP) 的从头计算方法和LANL2DZ基组, 研究了AuNM2 (N=1-4, M=Cu, Ag, Pd, Pt) 团簇的稳定性, 比较研究了混合团簇与纯金团簇的稳定性差异。结果表明:杂质原子对团簇的稳定性影响较大, 团簇的稳定性随体积增大而升高。

     

    Abstract: The density functional method Becke3LYP with relativistic effective core potentials (RECP) and LANL2DZ basis set were used to investigate the stability of small AuNM2 (N=1-4, M=Cu, Ag, Pd, Pt) clusters.The most stable structures were determined.The comparison of stability trend between doped Aun clusters and pure Aun clusters was conducted.The results show that the inclusion of two impurity atoms in the clusters will influence the cluster stability while the stability of the clusters increases with increase in its size.

     

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