The European Physical Journal D

, Volume 50, Issue 1, pp 45–52 | Cite as

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

  • J. Mejía-López
  • J. Pinto
  • A. H. RomeroEmail author
Clusters and Nanostructures


We report a structural, electronic and magnetic analysis of minimal MnnS 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.


36.40.Cg Electronic and magnetic properties of clusters 75.75.+a Magnetic properties of nanostructures 75.50.Tt Fine-particle systems; nanocrystalline materials 


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© Springer 2008

Authors and Affiliations

  1. 1.Pontificia Universidad Católica de Chile, Facultad de FísicaSantiago 22Chile
  2. 2.CINVESTAV Unidad Querétaro, Libramiento Norponiente No. 2000QuerétaroMexico

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