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1

Effect of Iron Atoms on the Properties οf Silicon Cage Clusters

100%

Mahtout S.

Acta Physica Polonica A

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2013

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vol. 124

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issue 4

688-694

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.

2

Structure and Relative Stability of Si_n (n=10-16) Clusters

63%

Mahtout S., Belkhir M.

Acta Physica Polonica A

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2006

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vol. 109

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issue 6

685-693

EN

Ab initio molecular dynamics simulated annealing technique coupled with density functional theory in the local density approximation implemented in Spanish initiative for electronic simulations with thousands of atoms method is employed to search the ground state geometries of silicon clusters containing 10-16 atoms. We found a number of new isomers which are not previously reported. The atoms in all these clusters exhibit pronounced preference for residing on the surface. The binding energies increase while the highest occupied-lowest unoccupied molecular orbital gap generally decreases with the increase in clusters size.

3

Fabrication and Characterization of Semiconductor CuCl Nanocrystals

51%

Mahtout S., Belkhir M., Samah M.

Acta Physica Polonica A

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2004

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vol. 105

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issue 3

279-286

EN

CuCl nanocrystals were elaborated in a NaCl ionic matrix by doping the latter with copper powder during growth. Optical absorption measurements revealed nanocrystals with a mean size of order 32 Å. This is consolidated by the Raman scattering measurements which showed nanodomains of similar size. X-ray diffraction measurements indicate a good crystallinity of the matrix and confirm the presence of CuCl nanocrystals within our samples. The annealing effect at 300˚C showed an increase in CuCl nanocrystal size with annealing time and demonstrated clearly the existence of a compound containing copper within our samples.

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Effect of Iron Atoms on the Properties οf Silicon Cage Clusters

Structure and Relative Stability of Si_n (n=10-16) Clusters

Fabrication and Characterization of Semiconductor CuCl Nanocrystals