A comparative study of CunX (X = Sc, Y; n = 1–10) clusters based on the structures, and electronic and aromatic properties. (8th April 2019)

• Record Type: Journal Article
• Authors: Li, Cheng-Gang; Shen, Zi-Gang; Zhang, Jie; Gao, Jin-Hai; Li, Jing-Jie; Sun, Tong; Zhang, Ru-Jie; Ren, Bao-Zeng; Hu, Yan-Fei
• Is Part Of: New journal of chemistry. Volume 43:Number 17(2019)
• Page Start: 6597
• Page End: 6606
• Publication Date: 2019-04-08
• Subjects: Chemistry -- Periodicals; Chimie -- Périodiques; 540
• DOI: 10.1039/c9nj00236g
• Languages: English
• ISSNs: 1144-0546

Abstract

Abstract : The MO diagrams and orbital contributions of the HOMO and LUMO for the Cu7 Sc and Cu7 Y clusters. Abstract : It is well known that atomic doping of clusters is an effective approach to stabilize or modify the structures and properties of the resulting doped clusters. Herein, the structures, and electronic and aromatic properties of copper clusters doped with scandium or yttrium were systematically studied by density functional theory at the B3LYP level. The global minimum structures of the Cu n X (X = Sc and Y) clusters up to n = 10 have been proposed through extensive first-principles swarm-intelligence based structure searches. The results showed that scandium or yttrium doping significantly modified the structures of the copper clusters. The Cu7 Sc and Cu7 Y clusters are more stable than their neighbors, and they are composed of a seven-membered ring of copper atoms with scandium/yttrium in the center, respectively, yielding a planar D 7h structure. The infrared spectra, Raman spectra and photoelectron spectra of the Cu n X clusters were predicted and can be used to identify the structures of these clusters from experiments. In addition, the results for various electronic properties including the charge transfer and magnetic properties were evaluated as a function of the number of copper atoms. Finally, the chemical bonding and aromatic properties were analyzed for the Cu7 Sc and Cu7 Y clusters.