A density functional theory study on the structures and energetics of CdmTen clusters (m + n <= 6)

Pekoz R., ERKOÇ Ş.

COMPUTATIONAL MATERIALS SCIENCE, cilt.45, sa.4, ss.912-920, 2009 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 45 Sayı: 4
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1016/j.commatsci.2008.12.019
  • Dergi Adı: COMPUTATIONAL MATERIALS SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.912-920
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

Density functional method has been used to study the structural features and energetics of CdmTen clusters (m + n <= 6). The results presented include the geometric structures, binding energies, Mulliken charges on atoms, vibrational frequencies and the corresponding non-zero infrared intensities, HOMO-LUMO energies and the frontier molecular orbital energy gaps, the most possible dissociation channels and their corresponding energies of the clusters. (C) 2009 Elsevier B.V. All rights reserved.