78documents trouvés
Oxidation of silicon: how to deal with a kinetic Monte Carlo approach
A.ALIMESSAOUD, A.HEMERYCK, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA
BLIDA, MIS
Manifestation avec acte : The 2007 Material Research Society Sping Meeting, San Francisco (USA), 9-13 Avril 2007 , N° 07161
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110389Initial stage of silicon nanocrystals nucleation onto SiO2: density functional theory study of SiH4 and SiH2 incorporation reactions
I.ZAHI, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA, P.MUR, P.BLAISE
MIS, CEA
Rapport LAAS N°06760, Novembre 2006, 8p.
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108467Substrate size effects in the modeling of molecular grafting: case of organo-silane chains on silica
A.DKHISSI, A.ESTEVE, L.JELOAICA, M.DJAFARI ROUHANI, G.LANDA
MIS, LPS
Revue Scientifique : Chemical Physics, Vol.323, N°2-3, pp.179-184, Avril 2006 , N° 05479
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Abstract
Ab initio density functional theory (DFT) calculations have been carried out on the grafting of two different chains organo-silane compounds, (A)3SiCH2CH2OCOCH3 (A = OH, Cl) on SiO2 hydroxylated solid surfaces. The silica surface is modeled with various cluster models by considering sizes ranging from Si2O3H4 to Si12O14H24. The chemical reactions due to the interaction between the organosilane molecules and the surface give rise to two final products corresponding to the dissociative adsorption of these organosilane molecules on the surface. The chemical nature of these complexes exhibits similar characteristics. They are stabilized by two different interactions: a covalent bond SiOSi on one side of the chain, i.e. the dissociative grafting of the organosilane chains on the silica surface, and an hydrogen bond HO&O on the other side of the chain. The size effect of the cluster models on the electronic and geometrical properties of the grafting complexes is investigated. This paper illustrates the richness of information that can be obtained from localized phenomena taking place at the organic/inorganic interface via molecular models studied with DFT/B3LYP/6-31+G** techniques.
Kinetic Monte Carlo simulation of intermixing during semiconductor heteroepitaxy
M.DJAFARI ROUHANI, H.KASSEM, J.DALLA TORRE, G.LANDA, D.ESTEVE
MIS, LPS
Revue Scientifique : Applied Surface Science, Isues 1-2, Vol.188, pp.24-28, Mars 2002 , N° 01532
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103216Role of the substrate imperfections on the island nucleation and defect formation: case of GaSb/GaAs(001)
M.DJAFARI ROUHANI, H.KASSEM, J.DALLA TORRE, G.LANDA, A.ROCHER, D.ESTEVE
MIS, LPS, CEMES/CNRS
Rapport LAAS N°01531, Novembre 2001, 14p.
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48905Origin of the lattice expansion in low temperature GaAs layer using ab-initio calculations
P.PUECH, M.DJAFARI ROUHANI, G.LANDA, D.ESTEVE
LPS, MIS
Rapport LAAS N°01050, Février 2001, 4p.
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43574Ge clusters in Si matrix: structure and dynamics
J.DALLA TORRE, N. BARRIQUAND, M.DJAFARI ROUHANI, G.LANDA
M2I, LPS
Revue Scientifique : European Physical Journal B, Vol.12, N°3, pp.343-346, Décembre 1999 , N° 98345
Lien : http://hal.archives-ouvertes.fr/hal-00148776
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Abstract
We have determined by computer simulations, some structural properties of Ge clusters embedded in a Si crystalline host matrix for cluster sizes varying from » 0.5 to 1.5 nm. In order to describe inter-atomic forces we have chosen a Valence Force Field (VFF) semi-empirical potential. Next we have calculated the density of vibrational states by diagonalization of the dynamical matrix defined with the same potential. The influence of the volume/interface ratio of Ge on the vibrational properties is discussed.
Dislocation half loops formation in GaSb/(001) GaAs islands and steps role: a Monte Carlo simulation
J.DALLA TORRE, M.DJAFARI ROUHANI, G.LANDA, A.ROCHER, R.MALEK, D.ESTEVE
M2I, LPS, CEMES/CNRS
Revue Scientifique : Thin Solid Films, Vol.336, N°1-2, pp.277-280, Décembre 1998 , N° 98302
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101395Beyond the solid on solid model: an atomic dislocation formation mechanism
J.DALLA TORRE, M.DJAFARI ROUHANI, R.MALEK, D.ESTEVE, G.LANDA
M2I, LPS
Revue Scientifique : Journal of Applied Physics, Vol.84, N°10, pp.5487-5494, 10 Novembre 1998 , N° 98212
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30729Optical phonon behavior in Ga1-xInxAs: the role of microscopic strains and ionic plasmon coupling
J.GROENEN, R.CARLES, G.LANDA, C.GUERRET-PIECOURT, C.FONTAINE, M.GENDRY
PH, Ecole Centrale Lyon, LPS
Revue Scientifique : Physical Review B, Vol.58, N°16, pp.10452-10462, 15 Octobre 1998 , N° 98289
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