Search for the Global Minimum Structures of AlB3H2n (n=0-6) Clusters


Muz I., Canko O., Atis M., Yildirim E. K.

JOURNAL OF COMPUTATIONAL CHEMISTRY, vol.36, no.6, pp.385-391, 2015 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 36 Issue: 6
  • Publication Date: 2015
  • Doi Number: 10.1002/jcc.23812
  • Title of Journal : JOURNAL OF COMPUTATIONAL CHEMISTRY
  • Page Numbers: pp.385-391

Abstract

The global minimum structures of AlB3H2n (n=0-6) clusters are determined using the stochastic search method at the B3LYP/6-31G level of theory. These initially specified geometries are recalculated using B3LYP and CCSD(T) methods using the 6-311++G(**) basis set. The structural and electronic properties of the two lowest-lying isomers are presented. The structural parameters obtained for aluminum borohydride are compared with the experimental and theoretical results. The H-2 fragmentation energies of the most stable isomers are investigated. Chemical bonding analyses for the global minimum of AlB3H2n (n=0-6) clusters are performed using the adaptive natural density partitioning method.