Abstract
The theoretical investigations of ZnO/CdO material were carried out by using ab initio calculations. The bond parameters such as bond lengths, bond angles and dihedral angles were calculated at DFT/B3LYP/LANL2DZ level of theory. The NLO property of the title molecule was calculated using a first order hyperpolarizability calculation. NBO study reveals that the hyperconjucative interactions between the material. Homo-Lumo analysis the charge transfer occurs within the molecule. MEP surface predicts the reactive sites of the present molecule. In addition of Mulliken atomic charges and thermodynamic parameters were also plotted and calculated.
Highlights
In recent years, many researchers focused on the ZnO composite material
molecular electrostatic potential (MEP) surface predicts the reactive sites of the present molecule
The optimized geometrical parameters were calculated at DFT/B3LYP/LANL2DZ basis set
Summary
Many researchers focused on the ZnO composite material It has several applications such as vacuum fluorescent displays, transparent conductive contacts, solar cells, laser diodes, ultraviolet lasers, thin film transistors, optoelectronic, and piezoelectric applications to surface acoustic wave devices (Chong et al, 2012). ZnO has been recognized as the excellent materials for the photocatalytic process due to their high photosensitivity, non toxic nature and large bandgap (Tsai et al, 2011). It has been well studied as a sensor material to detect most of the reducing gases (Zhang et al, 2009; Wang et al, 2012; Na et al, 2011; Wen et al, 2013). Thermodynamic parameters were calculated with the help of Thermo.pl software package (Irikura, 2002)
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