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Title: Enhanced magnetism of Cu{sub n} clusters capped with N and endohedrally doped with Cr

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{sub B} for the Cu{sub 6}N{sub 6} cluster and 29 μ{sub B} for the icosahedral Cu{sub 13}N{sub 12} cluster. This is accompanied by a substantial enhancement in their stability. We suggest that these giant magnetic moments of the capped Cu{sub 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.
Authors:
; ;  [1]
  1. Department of Condensed Matter Physics and Material Sciences, S.N. Bose National Centre for Basic Sciences, JD Block, Sector-III, Salt Lake City, Kolkata 700 098 (India)
Publication Date:
OSTI Identifier:
22415833
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 2; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CHROMIUM; COPPER; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRONIC STRUCTURE; FERROMAGNETISM; GALLIUM NITRIDES; MAGNETIC MATERIALS; MAGNETIC MOMENTS; PHASE STABILITY; SOLID CLUSTERS; TEMPERATURE RANGE 0273-0400 K