Yayınlanmış 1 Ocak 2009
| Sürüm v1
Dergi makalesi
Açık
Structural and Electronic Properties of GamSen Microclusters: Density Functional Theory Calculations
Açıklama
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.
Dosyalar
bib-e5c8cfdf-ff09-4a16-a7ab-b7e6366b3a33.txt
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