Thermodynamic Parameters of CdS Sphalerite Crystals in Quantum Chemistry Representation
Journal Title: Фізика і хімія твердого тіла - Year 2014, Vol 15, Issue 1
Abstract
Based on the analysis of the crystal and electronic structure of cubic phase CdS crystals of sphalerite the cluster models have been built for calculation of the geometric and thermodynamic parameters. According to density functional theory (DFT) and using the hybrid valence base set B3LYP the temperature dependence of the energy ΔE and the enthalpy ΔH of formation, Gibbs free energy ΔG, entropy ΔS, specific heat at constant volume CV and pressure CP of the crystals have been found. The analytical expressions of the temperature dependences of presented thermodynamic parameters which was approximated from the quantum- chemical calculations data and with using mathematical package Maple 14 have been received. There is compared the results of ab initio calculations and experiment.
Authors and Affiliations
D. M. Freik, T. О. Parashchuk, B. P. Volochanska, M. A. Rehteta, R. V. Dinjos
Keywords
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