Hydrogen molecule adsorption on AunPt (n = 1–12) clusters in comparison with corresponding pure Aun+1 (n = 1–12) clusters


  • Zhicong Fang,

    Corresponding author
    1. School of Automotive and Electronic Engineering, Xichang College, Xichang, Sichuan, P. R. China
    • Corresponding author: e-mail fangzc@sohu.com, Phone: +86 13508200306, Fax: +86 08342580103

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  • Xiangjun Kuang

    1. School of Science, Southwest University of Science and Technology, Mianyang, Sichuan, P. R. China
    2. College of Physics, Chongqing University, Chongqing, P. R. China
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An all-electron scalar relativistic calculation on the hydrogen molecule adsorption on platinum-doped gold clusters has been performed in comparison with the corresponding pure gold clusters. The Pt site is the favored one for the adsorptions of AunPt (n = 1–12) clusters for a H2 molecule. The introduction of impurity Pt may reinforce the adsorption of H2 molecules and thus promote the reactivity enhancement of H2 molecules. In addition, the odd–even alterations of magnetic moment, electronic configuration and stability for AunPtH2 clusters and Aun+1H2 clusters are clearly observed and can be simply understood by considering the electron-pairing effect.