Instability of the B12 icosahedral cluster: Rearrangement to a lower energy structure

Academic Article

Abstract

  • Geometries and electronic structures of the B12 cluster have been investigated using a Car-Parrinello ab initia molecular dynamics simulation. The icosahedral structure, which is commonly found in bulk boron compounds, is locally stable, but has a few dangling bonds. On melting and annealing, this structure rearranges to a more open geometry. The new structure has a significantly lower energy despite a lower coordination. The bonds are stronger and there are no dangling bonds. © 1991 American Institute of Physics.
  • Authors

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    Digital Object Identifier (doi)

    Author List

  • Kawai R; Weare JH
  • Start Page

  • 1151
  • End Page

  • 1159
  • Volume

  • 95
  • Issue

  • 2