Density functional theory study on the structural properties and energetics of Zn(m)Te(n) microclusters

Pekoez R., ERKOÇ Ş.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, vol.40, no.9, pp.2921-2930, 2008 (SCI-Expanded) identifier identifier


Density functional theory calculations with B3LYP exchange-correlation functional using CEP-121G basis set have been carried out in order to elucidate the structural properties and energetics of neutral zinc telluride clusters, Zn(m)Te(n)(m + n <= 6), in their ground states. The geometric structures, binding energies, vibrational frequencies and infrared intensities, Mulliken charges on atoms, HOMO and LUMO energies, the most possible dissociation channels and their corresponding energies for the clusters have been considered. (c) 2008 Elsevier B.V. All rights reserved.