Theoretical Study of Electronic and Structural Properties of CunSm Clusters

Tamirat Yibka


Small Copper Sulfied (CunSm) clusters were investigated, for this study we used density functional theory with ab − initio pseudopotential and local density approximation. In this study basically we were calculated bond length, binding energy, HOMO-LUMO gap and density of state (DOS) for each of the most stable electronic structure of optimized geometers for different possible minimum-energy isomers of CuS cluster. From those of the candidate optimized geometries, a trigonal structure of CuS cluster were obtained as the most stable structure for many of the cluster sizes of the systems. Sulfur reach CunSm(n=1,2,3) has also been studied and visualized to understand the effects of Sulfur on CuS cluster by increasing the number of Sulfur atoms in the titled Clusters.

Keywords: HOMO-LUMO gap, Binding energy, DOS (density of state) and Bond length

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ISSN (Paper)2224-719X ISSN (Online)2225-0638

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