Structure and electronic properties of cobalt atoms encapsulated in Sin (n=1–13) clusters

Abstract

Abstract A systematic theoretical study of the equilibrium geometries and energetics of cobalt atoms encapsulated in Si n ( n = 1–13) clusters and comparison with pure Si n clusters have been performed by density functional theory–generalized gradient approximation calculations combined with a genetic algorithm. Our results reveal that the geometries of bare Si n clusters are substantially modified upon doping of Co atom. Co-doping improves the stability of the clusters after n ⩾ 7. In general, the stability of Si n Co clusters increases with increasing size n . The Si 9 Co was found as magic-number cluster, and the enhanced stability was explained by the 18-electron rule. The magnetic moment on Co atom inside Si n Co cluster is quenched in all the clusters with n ⩾ 4.