Effect of Iron Atoms on the Properties οf Silicon Cage Clusters

• Authors: S. Mahtout
• Languages of publication: EN

Abstracts

EN

In this work, we have systematically studied the effect of iron atoms on the structural, electronic, and magnetic properties of silicon cage clusters in the range size of 19 to 24 atoms, using the density functional theory implemented in the code SIESTA. A new behaviour in the structural, electronic, and magnetic properties of the doped silicon clusters is obtained. We find that the encapsulation of one-Fe atoms within silicon clusters lead to stable Fe encapsulated Si clusters when compared to the clusters with the same size of pure silicon. However, the clusters stabilities leads to a decrease when the number of Fe atoms in substitution increase in the clusters. It is seen that the Fe doped silicon clusters have large HOMO-LUMO gap for spin up electrons while those with spin down electrons have a very small HOMO-LUMO gap. The silicon clusters which are not magnetic in their pure state become magnetic after the substitution of Fe atoms and the magnetic moments of different structures increase when the number of Fe atoms increase in the clusters.

Keywords

EN

61.46.-w; 36.40.Mr; 82.30.Nr

Discipline

• 36.40.Mr: Spectroscopy and geometrical structure of clusters
• 61.46.-w: Structure of nanoscale materials(for thermal properties of nanocrystals and nanotubes, see 65.80.-g; for mechanical properties of nanoscale systems, see 62.25.-g; for electronic transport in nanoscale materials, see 73.63.-b; see also 62.23.-c Structural classes of nanoscale systems; 64.70.Nd Structural transitions in nanoscale materials; for magnetic properties of nanostructures, see 75.75.-c)
• 82.30.Nr: Association, addition, insertion, cluster formation

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2013
• Volume: 124
• Issue: 4
• Pages: 688-694

Dates

published

2013-10

received

2012-10-10

(unknown)

2013-06-11

Contributors

author

S. Mahtout

• Physics Theory Laboratory, University A/MIRA of Bejaia, 06000, Algeria

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Identifiers

DOI

10.12693/APhysPolA.124.688