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

Date

2015-09-01

Author

Kurban, Mustafa
Erkoç, Şakir

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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.

Subject Keywords

ZnCdTe clusters, Density functional theory, HOMO-LUMO gaps, Spin density, Dipole moment, Mulliken charge

URI

https://hdl.handle.net/11511/56368

Journal

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

DOI

https://doi.org/10.1166/jctn.2015.4069

Collections

Department of Physics, Article

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Citation Formats

M. Kurban and Ş. Erkoç, “Structural and Electronic Properties of ZnmCdn,Te-k (m plus n plus k=2-4) Clusters: DFT Calculations,” JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, pp. 2605–2615, 2015, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56368.