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, cilt.36, sa.6, ss.385-391, 2015 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 36 Sayı: 6
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1002/jcc.23812
  • Dergi Adı: JOURNAL OF COMPUTATIONAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.385-391
  • Erciyes Üniversitesi Adresli: Evet

Özet

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.