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Equilibrium structure of CuO and CuS using the interionic force model

S. SENTURK DALGIC1,* , C. CANAN1, M. CALISKAN1

Affiliation

  1. Department of Physics, Trakya University, 22030, Edirne, Turkey

Abstract

The molecular structure of monomeric CuO and CuS has been determined by recent quantum chemical calculations and electron diffraction experiments. In the present work, the molecular dynamics of the interionic force model has been applied to obtain the equilibrium structure of these molecules. The equilibrium bond lengths and bond angles obtained have compared with the experimental data and reported values. It has been noted that the theoretical methods applied so far are mostly based on density functional theory and the reported results were much away from the experimental values. The results obtained in this work, are the overall agreement with experimental values. The partial pair distribution functions have been calculated with the HNC approximation using the interatomic pair potentials determined by the presented model..

Keywords

CuO, CuS, Interionic force model.

Submitted at: Nov. 14, 2006
Accepted at: June 15, 2007

Citation

S. SENTURK DALGIC, C. CANAN, M. CALISKAN, Equilibrium structure of CuO and CuS using the interionic force model, Journal of Optoelectronics and Advanced Materials Vol. 9, Iss. 6, pp. 1719-1722 (2007)