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A quantum chemical exploration on structural stability and electronic properties of CdZnO nanostructures | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
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Abstract

A quantum chemical exploration on structural stability and electronic properties of CdZnO nanostructures

Author(s): V. Nagarajan and R. Chandiramouli*

The realistic CdZnO nanostructures such as CdZnO ring, CdZnO sheet, CdZnO cube and CdZnO cage are optimized and simulated successfully using B3LYP/LanL2DZ basis set. Structural stability of CdZnO nanostructures are studied in term of calculated energy, chemical hardness, chemical potential and vibrational studies. Using HOMO-LUMO gap, ionization potential and electron affinity, electronic properties of CdZnO are discussed. CdZnO nanostructures point symmetry group and dipole moment are also reported. The current work explores the details about optimized CdZnO nanostructures which are most applicable to window material, solar cells and other optoelectronic devices.


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