• Novel caged clusters of silicon: Fullerenes, Frank–Kasper polyhedron and cubic

    • Fulltext

       

        Click here to view fulltext PDF


      Permanent link:
      https://www.ias.ac.in/article/fulltext/boms/026/01/0109-0114

    • Keywords

       

      Silicon; fullerenes; Frank–Kasper polyhedron; cubic.

    • Abstract

       

      We review recent findings of metal (M) encapsulated caged clusters of Si and Ge obtained from computer experiments based on an ab initio pseudopotential method. It is shown that one M atom changes drastically the properties of Si and Ge clusters and that depending upon the size of the M atom, cages of 14, 15, and 16 Si as well as Ge atoms are formed. In particular M@Si16 silicon fullerene has been obtained for M = Zr and Hf, while a Frank–Kasper polyhedron has been obtained for M@X16, X = Si and Ge. These clusters show high stability and large highest occupied–lowest unoccupied molecular orbital (HOMO–LUMO) gaps which are likely to make these species strongly abundant. A regular icosahedral M@X12 cluster has also been obtained for X = Ge and Sn by doping a divalent M atom. Interactions between clusters are rather weak. This is attractive for developing self-assembled cluster materials.

    • Author Affiliations

       

      Vijay Kumar1

      1. Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan and Dr Vijay Kumar Foundation, 45 Bazaar Street, K. K. Nagar (West), Chennai 600 078, India
    • Dates

       
  • Bulletin of Materials Science | News

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

© 2017-2019 Indian Academy of Sciences, Bengaluru.