Electronic structure of Ge-5, Ge-17, Ge-5-O, and Ge-5-SiO2 nanoparticles


Katircioglu S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.680, pp.83-89, 2004 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 680
  • Publication Date: 2004
  • Doi Number: 10.1016/j.theochem.2004.05.001
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.83-89

Abstract

Electronic structure of optimized Ge-5, Ge-17, Ge-5 - O and Ge-5 embedded in SiO2. nanoparticles have been studied by density functional theory to find out the effect of cluster size and Ge-O bond(s) on the optical energy gap between LUMO and HOMO. It was found that the optical energy gap depends on both cluster size and the number of Ge-O bonds nonlinearly. The optical energy gap was found to be in visible light range when the Ge-5 nanoparticle has been embedded in SiO2 matrix. (C) 2004 Elsevier B.V. All rights reserved.