Eur. Phys. J. D (2013) 67: 116
https://doi.org/10.1140/epjd/e2013-30544-5

Regular Article

Structures and properties of Au_nSc_m (n + m = 6) clusters^*

¹ National Laboratory of Solid State Microstructures, and Department of Physics, Nanjing University, Nanjing 210093, P.R. China
² Key Laboratory of Ecophysics and Department of Physics, College of Science, Shihezi University, Xinjiang 832003, P.R. China
³ Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024, P.R. China

^a e-mail: wanjg@nju.edu.cn

Received: 31 August 2012
Received in final form: 28 December 2012
Published online: 25 June 2013

Abstract

The geometries, stabilities, electronic and magnetic properties of Au_nSc_m   (n + m = 6) clusters have been systematically investigated using density functional theory. The lowest energy structures of Au_nSc_m clusters are mostly 3D structures, and the bonding strength is arranged in the order of Au-Sc  >  Sc-Sc  >  Au-Au. The calculated electronic properties reveal that the reactive activity of Au_nSc_m clusters towards small molecules is higher than that of pure gold cluster. Au₄Sc₂ cluster may be a fairly good catalyst with higher stability and smaller HOMO-LUMO gap. Mulliken population analysis and electron deformation density show that ionic bond and covalent bond exist in the Au_nSc_m clusters. The total magnetic moments of Au_nSc_m clusters vary with the composition ratio of Sc to Au. At m ≤ 3, the total magnetic moments of Au_nSc_m clusters are quenched, which is correlated with the charge transfer and hybridization between Au and Sc.