From van der waals to metallic bonding: The growth of Be clusters

Academic Article


  • Ab initio molecular-dynamics simulations were used to predict structures for beryllium clusters of two to twenty atoms. As a function of cluster size (N) the sp hybridization converges quickly to the bulk value by N=6. Clusters with N>7 grow two dimensionally through a mechanism of prism addition and rhombus capping, beginning a growth pattern which quickly leads to an hcp lattice fragment. By N=15 the structure contains an element quantitatively similar to the primitive cell of the bulk. Despite strong directional bonding, the relative stability distribution obeys the predictions of the electronic shell model. © 1990 The American Physical Society.
  • Authors

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    Digital Object Identifier (doi)

    Author List

  • Kawai R; Weare JH
  • Start Page

  • 80
  • End Page

  • 83
  • Volume

  • 65
  • Issue

  • 1