Enhanced magnetism of Cu$_n$ clusters capped with N and endohedrally doped with Cr

Abstract

The focus of our work is on the production of highly magnetic materials out of Cu clusters. We have studied the relative effects of N-capping as well as N mono-doping on the structural stability and electronic properties of the small Cu clusters using first principles density functional theory based electronic structure calculations. We find that the N-capped clusters are more promising in producing giant magnetic moments, such as 14 $μ_B$ for the Cu$_6$N$_6$ cluster and 29 $μ_B$ for the icosahedral Cu$_{13}$N$_{12}$ clusters. This is accompanied by a substantial enhancement in their stability. We suggest that these giant magnetic moments of the capped Cu$_n$ clusters have relevance to the observed room temperature ferromagnetism of Cu doped GaN. For cage-like hollow Cu-clusters, an endohedral Cr-doping together with the N-capping appears as the most promising means to produce stable giant magnetic moments in the copper clusters.