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

• Published in: Computational and theoretical chemistry 2016-03, Vol.1080, p.47-55
• Main Authors: Li, Cheng-Gang, Yuan, Yu-Quan, Hu, Yan-Fei, Zhang, Jie, Tang, Ya-Nan, Ren, Bao-Zeng
• Format: Article
• Language: English
• Subjects: CALYPSO; Cu–S cluster; Density functional theory
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2016.01.018

[Display omitted] •An unbiased structure search method CALYPSO are included.•The structure and electronic properties of pure copper and sulfur doped copper clusters are investigated.•The results indicate that sulfur doped copper clusters are suitable candidates of renewable energy sources. 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 CunS geometries, the dominant growth pattern is described as one Cu atom being added on the Cun−1S clusters. The planar (C2v) Cu2S cluster is the most stable geometries of CunS clusters. From n=3, the doped systems show the appearance of three-dimensional (3D) geometries. In addition, the calculated HOMO–LUMO gaps are in the energy range of 1.42–2.96eV, which make CunS 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.