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Calculation for Energy of (111) Surfaces of Palladium in Tight Binding Model | ||
| AUT Journal of Modeling and Simulation | ||
| مقاله 1، دوره 42، شماره 1، تیر 2010، صفحه 1-4 اصل مقاله (202.65 K) | ||
| نوع مقاله: Research Article | ||
| شناسه دیجیتال (DOI): 10.22060/miscj.2010.179 | ||
| نویسندگان | ||
| Ali Roohforouzi؛ Kavoos Mirabbaszadehii | ||
| چکیده | ||
| 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. | ||
| کلیدواژهها | ||
| Local Density of States؛ Tight binding Model؛ Surface energy؛ Recursion Method | ||
| عنوان مقاله [English] | ||
| Local Density of States؛ Tight binding Model؛ Surface Energy؛ Recursion Method | ||
| چکیده [English] | ||
| 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. | ||
| کلیدواژهها [English] | ||
| Local Density of States, Tight binding Model, Surface energy, Recursion Method | ||
| مراجع | ||
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