Density functional study of AlBn clusters for n=1-14

BÖYÜKATA M., GÜVENÇ Z. B.

JOURNAL OF ALLOYS AND COMPOUNDS, cilt.509, sa.11, ss.4214-4234, 2011 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 509 Sayı: 11
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1016/j.jallcom.2011.01.053
  • Dergi Adı: JOURNAL OF ALLOYS AND COMPOUNDS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.4214-4234
  • Yozgat Bozok Üniversitesi Adresli: Evet

Özet

Density functional theory (DFT) B3LYP at 6-311++G(d,p) level is employed to optimize the structures of AlBn (n = 1-14) microclusters. Analysis of the energetic and structural stability of these clusters and their various isomers are presented. Total and binding energies of the clusters have been calculated. Their harmonic frequencies, point symmetries, and the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy gaps have been determined. Results are evaluated by comparing to the previous similar works. (C) 2011 Elsevier B.V. All rights reserved.