Structural and Electronic Properties of GamSen Microclusters: Density Functional Theory Calculations


Pekoz R., ERKOÇ Ş.

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, vol.6, no.4, pp.908-920, 2009 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 6 Issue: 4
  • Publication Date: 2009
  • Doi Number: 10.1166/jctn.2009.1125
  • Journal Name: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.908-920

Abstract

Structural and electronic properties of GamSen, m + n < 5, microclusters are investigated using density functional theory at two different exchange-correlation functional and three different basis sets. Ground states of gallium, selenium, and their various binary combinations containing 2-5 atoms are identified. The optimum geometries, binding energies, vibrational properties, electronic structures, the possible dissociation channels and the energies of the clusters are obtained and compared with available theoretical studies and experimental data.