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    • Ab initio molecular dynamics studies of metal clusters

      Vijay Kumar

      India-Japan Seminar On New Materials Volume 20 Issue 6 September 1997 pp 745-754

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      https://www.ias.ac.in/article/fulltext/boms/020/06/0745-0754

    • Keywords

       

      Ab initio molecular dynamics; metal clusters; adsorption

    • Abstract

       

      We present results of ourab initio molecular dynamics simulations on the atomic and electronic structure of clusters of divalent metals, aluminum and antimony, which exhibit a range of bonding characteristics e.g. non-metal-metal transition, metallic and covalent respectively. Results of these studies have been used to develop icosahedral AI12X (X = C, Si and Ge) superatoms with 40 valence electrons which correspond to a filled electronic shell. It is found that the doping leads to a large gain in the binding energy as compared to Al13, suggesting this to be a novel way of developing species for cluster assembled materials. Further studies of adsorption of Li, Si and Cl atoms on Al7 and Al13 clusters show marked variation in the adsorption behaviour of clusters as a function of size and the adsorbate. Silicon reconstructs both the clusters and induces covalency in Al-Al bonds. We discuss the adsorption behaviour in terms of the superatom-atom interactions.

    • Author Affiliations

       

      Vijay Kumar1

      1. Materials Science Division, Indira Gandhi Centre for Atomic Research, Kalpakkam - 603 102, India

    • Dates

       
      Published
      September 1997

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