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 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 77 Issue: 2
  • Publication Date: 2008
  • Doi Number: 10.1088/0031-8949/77/02/025602
  • Journal Name: PHYSICA SCRIPTA
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Yozgat Bozok University Affiliated: Yes


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.