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The effects of nitrogen on the configurations and magnetic moments ofsmall iron, cobalt and nickel clusters

Published online by Cambridge University Press:  04 November 2009

H.-Y. Zhao ,
J. Wang ,
Y. Liu  and
Y.-C. Li
H.-Y. Zhao
Affiliation:
Department of Physics, and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050016, Hebei, P.R. China
J. Wang
Affiliation:
Department of Physics, and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050016, Hebei, P.R. China National Key Laboratory for Materials Simulation and Design, Beijing 100083, P.R. China
Y. Liu*
Affiliation:
Department of Physics, and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050016, Hebei, P.R. China National Key Laboratory for Materials Simulation and Design, Beijing 100083, P.R. China
Y.-C. Li
Affiliation:
Department of Physics, and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050016, Hebei, P.R. China
*
yliu@hebtu.edu.cn
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Abstract

The configurations, electronic structures and magnetic properties for MnN clusters (M = Fe, Co, Ni; n = 2−12, 14, 18) are obtained using all-electron density functional theory calculations at the general gradient approximation level. On doping an N atom into the pure Mn clusters, the ground-state structures, binding energies of the resulting mixed clusters have changed but the average M–M bond length does not obviously change except for Fe2N, Co7N and Ni7N. The doping N atom prefers surface sites except for n = 14 and 18. The results also show the enhanced stability for MnN clusters compared with that of the corresponding pure Mn clusters. The large energy gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital for FenN (n = 6,12), ConN (n = 3,5,7,9,11) and NinN (n = 3,6,11,14) clusters indicate their high chemical inertness. Moreover, it has also been found that the total spin magnetic moments of all the M atoms increase slightly for: M = Fe, n = 9,12,14; M = Co, n = 8,9,11,18; and M = Ni, n = 3,11,12.

Keywords

Type
Research Article
Information
The European Physical Journal - Applied Physics , Volume 48 , Issue 3 , December 2009 , 30601
Copyright
© EDP Sciences, 2009

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