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Structures et propriétés d'agrégats de silicium dopés avec des alcalins

Abstract : In this work, we have investigated the electronic and structural properties of neutral and cationic clusters SinMp(+), where M is the alkali (Li, Na or K). The calculations were carried out in the framework of the density functional theory (DFT).
Binding energies, adiabatic and vertical ionization potentials as well as dipole moments and static dipolar polarizabilities have been calculated. The structure of SinMp keeps the frame of the corresponding Sin cluster unchanged, metal atoms being adsorbed at the surface. In the geometrical structure of SinM2 clusters, the second metal atom is located far from the first one due to the electrostatic repulsion between the positive charges on metal. The valence s electron of the alkali is transferred to the LUMO of Sin, and the electronic structure of SinMp corresponds to that of Sinp- + p M+. The transfer of about one electron from the metal atom to the silicon cluster creates charges and leads to a dipole moment. We compare our results with the experimental data concerning the potential ionization.
We predict the alkali-encapsulating Si clusters, where the alkali atoms are encapsulated in silicon cage.
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Contributor : Cristina-Elena Sporea <>
Submitted on : Monday, October 15, 2007 - 2:06:18 PM
Last modification on : Thursday, October 15, 2020 - 9:00:22 AM
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  • HAL Id : tel-00175624, version 2



Cristina-Elena Sporea. Structures et propriétés d'agrégats de silicium dopés avec des alcalins. Physique mathématique [math-ph]. Université Claude Bernard - Lyon I, 2007. Français. ⟨tel-00175624v2⟩



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