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


Pekoz R., ERKOÇ Ş.

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, cilt.6, sa.4, ss.908-920, 2009 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 6 Konu: 4
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1166/jctn.2009.1125
  • Dergi Adı: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
  • Sayfa Sayıları: ss.908-920

Özet

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.