Eur. Phys. J. Appl. Phys.
Volume 48, Number 3, December 2009
|Number of page(s)||8|
|Section||Nanomaterials and Nanotechnologies|
|Published online||04 November 2009|
The effects of nitrogen on the configurations and magnetic moments of small iron, cobalt and nickel clusters
Department of Physics, and Hebei Advanced Thin Film
Laboratory, Hebei Normal University, Shijiazhuang 050016, Hebei,
2 National Key Laboratory for Materials Simulation and Design, Beijing 100083, P.R. China
Corresponding author: firstname.lastname@example.org
Accepted: 3 July 2009
Published online: 4 November 2009
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.
PACS: 36.40.-c – Atomic and molecular clusters / 36.40.Cg – Electronic and magnetic properties of clusters / 61.46.-w – Structure of nanoscale materials
© EDP Sciences, 2009
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