Evolution of the electronic structure and properties of charged titanium doped aluminum nanoclusters

ERDOĞDU Y., ERKOÇ Ş.

COMPUTATIONAL MATERIALS SCIENCE, cilt.79, ss.599-610, 2013 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 79
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1016/j.commatsci.2013.07.010
  • Dergi Adı: COMPUTATIONAL MATERIALS SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.599-610
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

A systematic study of the titanium doped aluminum clusters with various spin multiplicities have been performed by using Density Functional Theory calculations at the B3LYP/6-311++G(d,p) level. The HOMO-LUMO energy gap, ionization potential (IP), electron affinity (EA), Adiabatic Electron Affinity (AEA), Vertical Electron Affinity (VDE) and vertical detachment energy (VDE) are also computed for the most stable isomer of each cluster. (C) 2013 Elsevier B.V. All rights reserved.