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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
*
[email protected]
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Abstract

The configurations, electronic structures and magneticproperties for M n N clusters (M = Fe, Co, Ni;n = 2−12, 14, 18) are obtained using all-electron density functionaltheory calculations at the general gradient approximation level. Ondoping an N atom into the pure M n clusters, theground-state structures, binding energies of the resulting mixedclusters have changed but the average M–M bond lengthdoes 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 M n Nclusters compared with that of the corresponding pure M n clusters. The large energy gaps between the highest occupiedmolecular orbital and the lowest unoccupied molecular orbital forFen N (n = 6,12), Con N (n = 3,5,7,9,11) and Nin N(n = 3,6,11,14) clusters indicate their high chemical inertness.Moreover, it has also been found that the total spin magneticmoments 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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