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


ERDOĞDU Y., ERKOÇ Ş.

COMPUTATIONAL MATERIALS SCIENCE, vol.79, pp.599-610, 2013 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 79
  • Publication Date: 2013
  • Doi Number: 10.1016/j.commatsci.2013.07.010
  • Title of Journal : COMPUTATIONAL MATERIALS SCIENCE
  • Page Numbers: pp.599-610

Abstract

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.