S. SENTURK DALGIC^1,* , M. CALISKAN¹, C. CANAN¹

Abstract

A refined model for the interionic interactions in GenSem clusters by an analysis of data on their molecular structures has been studied. The adopted potential energy function is based on the interionic force model proposed by Akdeniz and Tosi. The microscopic model used for GenSem clusters incorporates the Born Model of cohesion and shell model for vibrational motions, bond length and crystal defects. Busing overlap repulsive energy form have been used with electron shell deformability described through the effective valences, the electric and overlap polarizabilities of the ions. The equilibrium molecular structures have also been predicted by the molecular dynamics calculations based on proposed model. It has been shown that the calculated bond lengths and bond angles are in good agreement with experimental data and those obtained by chemical structure calculations. In addition, the liquid structure of GeSe is obtained by Variational Hypernetted Chain (VMHNC) approximation and molecular dynamics (MD) simulation using the effective potential derived from the interionic force model within the polarizable ion potentia.

Keywords

GenSem , Interionic force model, Equlibrium structure.

Submitted at: Dec. 5, 2009
Accepted at: Feb. 18, 2010

Citation

S. SENTURK DALGIC, M. CALISKAN, C. CANAN, Equilibrium structure of germanium selenide GenSem clusters, Journal of Optoelectronics and Advanced Materials Vol. 12, Iss. 2, pp. 244-249 (2010)

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