Effect of Iron Atoms on the Properties of Silicon Cage Clusters

S. Mahtout Physics Theory Laboratory, University A/MIRA of Bejaia, 06000, Algeria

Received: October 10, 2012; In final form: June 11, 2013

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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.

DOI: 10.12693/APhysPolA.124.688 PACS numbers: 61.46.-w, 36.40.Mr, 82.30.Nr