Structural and Electronic Properties of ZnmCdn,Te-k (m plus n plus k=2-4) Clusters: DFT Calculations

Kurban M., ERKOÇ Ş.

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, vol.12, no.9, pp.2605-2615, 2015 (SCI-Expanded) identifier identifier


The structural and electronic properties of isolated neutral Zn-m,Cd-n Te-k, clusters for m + n+ k = (2 - 4) have been investigated by performing density functional theory calculations at B3LYP/CEP-121G level. The electronic ground state has been found to be spin triplet for the clusters Te-2, CdTe, ZnTe2, and CdTe2, the rest have been found to have a spin singlet state. The optimum geometries, charge density, spin density, electrostatic potential, excess charge on atoms, dipole moments, vibration frequencies, highest occupied molecular orbitals, lowest unoccupied molecular orbitals, HOMOLUMO gaps (E-g), the possible dissociation channels and the corresponding dissociation energies of the clusters considered have been obtained. The energy gap (E-g) decreases with increasing number of atoms in the clusters.