DFT study of Al doped cage B12Hn clusters


BÖYÜKATA M. , GÜVENÇ Z. B.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, vol.36, no.14, pp.8392-8402, 2011 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 36 Issue: 14
  • Publication Date: 2011
  • Doi Number: 10.1016/j.ijhydene.2011.04.078
  • Title of Journal : INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
  • Page Numbers: pp.8392-8402

Abstract

Density Functional Theory (DFT) with B3LYP/6-311++g** level has been performed to investigate the electronic structures of cage B12Hn for up to n <= 12 and AlB12Hn for up to n <= 13. Moreover, the computations has been extended to the charged clusters of [B12H12](q), [AlB12H12](q) and [AlB12H13](q) where (q = +/- 1 and +/- 2). Their energetics are calculated and structural analysis have been carried out. Cage form of the B-12 remains stable against to hydrogen adsorptions. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.