A comparative study of CunX (X = Sc, Y; n = 1–10) clusters based on the structures, and electronic and aromatic properties†
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 CunX (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 D7h structure. The infrared spectra, Raman spectra and photoelectron spectra of the CunX 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.