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

Date

2009-04-01

Author

Pekoz, Rengin
Erkoç, Şakir

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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.

Subject Keywords

Electrical and Electronic Engineering, General Materials Science, General Chemistry, Condensed Matter Physics, Computational Mathematics

URI

https://hdl.handle.net/11511/56365

Journal

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

DOI

https://doi.org/10.1166/jctn.2009.1125

Collections

Department of Physics, Article

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Citation Formats

R. Pekoz and Ş. Erkoç, “Structural and Electronic Properties of GamSen Microclusters: Density Functional Theory Calculations,” JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, pp. 908–920, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56365.