Theoretical Study of Electronic and Structural Properties of CunSm Clusters

Abstract

Small Copper Sulfied (Cu_nS_m) 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 Cu_nS_m(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