Equilibrium structure of germanium sulfur GenSm clusters

We determine a refined model for the interionic interactions in GenSm clusters by an analysis of data on their molecular structures. The adopted potential energy function is based on the interionic force model proposed by Akdeniz and Tosi. The microscopic model used for GenSm clusters incorporates the Born Model of cohesion and shell model for vibrational motions, bond length and crystal defects. Electron shell deformability is described through the effective valences, the electric and overlap polarizabilities of the sulfurs. The two different overlap repulsive energy form have been tested. The equilibrium molecular structure has also been predicted with molecular dynamics simulation. 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 GeS2 is obtained by Variational Hypernetted Chain (VMHNC) approximation using the effective potential derived from the interionic force model within the polarizable ion potential.