Effects of hydrogen hosting on cage structures of boron clusters: density functional study of B(m)H(n) (m=5-10 and n <= m) complexes


BÖYÜKATA M. , Ozdogan C., Guvenc Z. B.

PHYSICA SCRIPTA, vol.77, no.2, 2008 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 77 Issue: 2
  • Publication Date: 2008
  • Doi Number: 10.1088/0031-8949/77/02/025602
  • Title of Journal : PHYSICA SCRIPTA

Abstract

The structural stability of hydrogen bonded boron microclusters has been studied by using the density functional theory. Effects of the increasing number of hydrogen atoms on the cage geometries of B(5)-B(10) clusters, and the distortion of the cage configurations of the boranes are assessed. The possible stable structures of B(m)H(n)(m = 5-10 and n <= m) boron hydrides, their binding energies, HOMO-LUMO energy gaps and the total atomic charges of the B(m) in the complexes are determined. For the series of B(5)H(n), B(7)H(n), and B(9)H(n) major structural changes are observed.