Density functional theory study of the structures and electronic properties of copper and sulfur doped copper clusters.

The structures and electronic properties of copper and sulfur doped copper clusters have been systematically investigated by means of the CALYPSO structure searching method combined with density functional theory. According to optimized Cu n S geometries, the dominant growth pattern is described as one Cu atom being added on the Cu n −1 S clusters. The planar ( C 2 v ) Cu 2 S cluster is the most stable geometries of Cu n S clusters. From n = 3, the doped systems show the appearance of three-dimensional (3 D ) geometries. In addition, the calculated HOMO–LUMO gaps are in the energy range of 1.42–2.96 eV, which make Cu n S clusters suitable candidates for renewable energy sources. At last, the molecular orbital energy, density of states, electrostatic potential and electron density deformation are also respectively analyzed for realizing the doped microscopic mechanism and providing strong support for essential theoretical and experimental research. [ABSTRACT FROM AUTHOR]