Calculation for Energy of (111) Surfaces of Palladium in Tight Binding Model

Document Type : Research Article

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Abstract

In this work calculation of energetics of transition metal surfaces is presented. The tight-binding model is employed in order to calculate the energetics. The tight-binding basis set is limited to d orbitals which are valid for elements at the end of transition metals series. In our analysis we concentrated on electronic effects at temperature T=0 K, this means that no entropic term will be presented and since we study unrelaxed structures, no elastic deformation contribution will be present either. Density of states is calculated for atoms at the surface and in the bulk for palladium by using the recursion method, when the potential includes only first and second nearest neighbor interactions. The surface energy of fcc (111) surfaces of Pd is also calculated.

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