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Equilibrium structure of tantalum oxygen clusters
(Amer Inst Physics, 2007) Dalgic, S. Sentuerk; Caliskan, M.
We determine a refined model for the interionic interactions in TaOn clusters by an analysis of data on their molecular structures. The potential energy function of an ionic cluster we adopt is based on the interionic force model proposed by Akdeniz and Tosi. The microscopic model used for Tantalum oxygen clusters incorporates the Born Model of cohesion and shell model for vibrational motions and crystal defects. Electron shell deformability is described through the effective valences, the electric and overlap polarizabilities of the oxygens, the electric polarizability of the tantalum ions. The two different overlap repulsive energy form have been tested. The molecular structure of clusters in equilibrium have been shown. It has been found in a good agreement for the bond lengths and bond angles by comparing with those obtained by chemical structure calculations and experimental data. Thus the applicability of interionic model is tested for transition metal oxide clusters.