Enhanced magnetism of Cu{sub n} clusters capped with N and endohedrally doped with Cr
- 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)
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.
- OSTI ID:
- 22415833
- Journal Information:
- Journal of Chemical Physics, Vol. 142, Issue 2; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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