• Aucun résultat trouvé

DFT study of F atom adsorption on Si(001)surface

N/A
N/A
Info
Télécharger
Protected

Academic year: 2021

Partager "DFT study of F atom adsorption on Si(001)surface"

Copied!
1
0
0

Chargement.... (Voir le texte intégral maintenant)

Texte intégral

(1)

7th African Conference on Non Destructive Testing ACNDT 2016 & the 5th International Conference on NDT and Materials Industry and Alloys (IC-WNDT-MI)

2016

DFT study of F atom adsorption on Si(001) surface

Lemya. Bouamama, Amel. Lounis, Abdelhamid. Ziane, Arezki. Mokrani

Abstract : We have investigated the initial adsorption of an fluorine (F) atom on Si(001) surface by means of first-principles calculations using pseudopotential method implemented in SIESTA code. Three high-symmetric adsorption sites of F on Si(100) were examined : top, bridge and hollow sites. For an F atom adsorbed on perfect Si(001) surface, we found that F atom prefer the bridge adsorption site with a high adsorption energy of 6.47eV. However, in the relaxed case, the adsorption of an F atom leads to a Si(001)-2×1 surface reconstruction and the most stable adsorption site corresponds to the dangling bond site of a Si(100) surface top layer. The Si-F bond is calculated to be 1.67 Å and the adsorption energy of the F atom is evaluated to be 6.51eV.

Keywords : DFT, SIESTA, Silicon, fluorine, adsorption

Centre de Recherche en Technologies Industrielles - CRTI - www.crti.dz

Powered by TCPDF (www.tcpdf.org)

Références

Télécharger maintenant ( PDF - 1 Page - 7.76 KB )

Documents relatifs

STUDY OF THE ELIMINATION OF PHENOLBY ADSORPTION ON AN ALGERIANDIATOMITE

The adsorption of phenol was carried out on the raw diatomite and modified by chemical activation; we were used the sulphuric acid 5 mol/l.The kinetics and the isotherms of

DFT study of F atom adsorption on Si(001) surface

Three high symmetry pathways and consequent adsorption sites were tested: (i) adsorption of fluorine atom directly on a silicon dangling bond (Top site) to form a mono

Polymer adsorption near the surface of a polymer solution : a universal behaviour

Polymer adsorption near the surface of a polymer solution : a universal behaviour..

THE ADSORPTION OF ATOMIC HYDROGEN ON THE SURFACE OF 4He

L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des

INSTABILITY AND RECONSTRUCTION OF THE W (001) SURFACE

- Ml and Xg modes could be important.For M1,this can happen i n field- ion emission where this mode can be energetically stabilized by the external electric field,

THE ADSORPTION SITE OF FORMATE (HCOO) ON COPPER SURFACES

L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des

Rumpling of LiF(001) surface from fast atom diffraction

From a comparison of experimental diffraction charts with wave-packet simulations based on ab initio interaction potentials for different rumpling values taking into account the

SCANNING TUNNELING MICROSCOPY STUDY OF ALKALI METAL ADSORPTION ON THE Si (001) 2x1 SURFACE

(3) The observation that Li (K) atoms form linear chains perpendicular to the dimer rows at the initial stage of adsorption appears to be contrary to the earlier experimental