Eur. Phys. J. D 50, 45-52 (2008)
https://doi.org/10.1140/epjd/e2008-00187-x

Effect of sulphur doping on manganese clusters: an ab initio study

¹ Pontificia Universidad Católica de Chile, Facultad de Física, casilla 306, Santiago 22, Chile
² CINVESTAV Unidad Querétaro, Libramiento Norponiente No. 2000, 76230 Querétaro, Mexico

Corresponding author: ^a aromero@qro.cinvestav.mx

Received: 9 January 2008
Revised: 3 July 2008
Published online: 3 October 2008

Abstract

We report a structural, electronic and magnetic analysis of minimal Mn_nS clusters, n = 1–13, from ab initio calculations. Total geometry optimizations were performed by considering compact manganese clusters, doped with a single sulphur atom. The doping was added to the cluster by considering substitution, interstitial and adsorbed positions. To further investigate the influence of the sulphur doping on the magnetic properties of manganese clusters, we performed non collinear magnetic calculations within the local spin density approximation (LSDA) for the exchange-correlation. We find that the electronic properties can be better controlled when the cluster is doped with a sulphur atom, and less size dependent. There are no differences in the magnetic properties of doped and non-doped clusters, except for n=7 and 8, in which the total magnetic moment per atom are smaller in doped clusters.