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

Soumendu Datta; Radhashyam Banerjee; Abhijit Mookerjee

doi:10.1063/1.4905481

paper

Enhanced magnetism of Cu $_{n}$ clusters capped with N and endohedrally doped with Cr

arXiv:1512.07964 · doi:10.1063/1.4905481

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.

9 pages, 5 figures

Enhanced magnetism of Cun​ clusters capped with N and endohedrally doped with Cr

Abstract

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Enhanced magnetism of Cu $_{n}$ clusters capped with N and endohedrally doped with Cr