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

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_nX (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 Cu₇Sc and Cu₇Y 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_nX 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 Cu₇Sc and Cu₇Y clusters.