CINaM - Centre Interdisciplinaire de Nanoscience de Marseille

Partenaires

CINaM
CNRS
Logo tutelle
UMI



Rechercher

Sur le Web du CNRS


  • CINaM
  • Campus de Luminy
  • Case 913
  • 13288 Marseille Cedex 9
  •  
  • Tel : +33(0)4 91 17 28 00
  • Fax : +33(0)4 91 41 89 16

Accueil du site > Recherche > Théorie et simulation numérique > Publications avant 2007

Publications avant 2007

2006
  1. Influence of surface stress in the missing row reconstruction of fcc transition metals

    S Olivier, G. Tréglia , A. Saúl , F Willaime

    Surf. Sci. 600, 1131 (2006).


  2. Influence of surface stress in the missing row reconstruction of fcc transition metals

    S Olivier, G. Tréglia , A. Saúl , F Willaime

    Surf. Sci. 600, 1131 (2006).


  3. Closed-loop miscibility gap in sulfur-tellurium melts : structural evidence and thermodynamic modelling

    MV Coulet, R Bellissent, C. Bichara

    J. Phys. Condens. Mat. 18, 11471 (2006).


  4. Site segregation in size-mismatched nanoalloys : Application to Cu-Ag

    V Moreno, J Creuze, F Berthier, C. Mottet , G. Tréglia , B Legrand

    Surf. Sci. 600, 5011 (2006).


  5. Gas adsorption in mesoporous micelle-templated silicas : MCM-41, MCM-48, and SBA-15

    F Renzo, RJM Pellenq

    Langmuir 22, 11097 (2006).


  6. Combining solid state physics concepts and X-ray absorption Spectroscopy to understand DeNO(x) catalysis

    D Bazin, D Sayers, J Lynch, L Guczi, G. Tréglia , C. Mottet

    Oil & Gas Science And Technology-revue De L Institut Francais Du Petrole 61, 677 (2006).


  7. Molecular modeling of porous carbons using the hybrid reverse Monte Carlo method

    SK Jain, RJM Pellenq , JP Pikunic, KE Gubbins

    Langmuir 22, 9942 (2006).


  8. Molecular modeling and adsorption properties of porous carbons

    SK Jain, KE Gubbins, RJM Pellenq , JP Pikunic

    Carbon 44, 2445 (2006).


  9. Non-reactive metal/oxide interfaces : from model calculations towards realistic simulations

    J Goniakowski, C. Mottet , C Noguera

    Physica Status Solidi B-basic Solid State Physics 243, 2516 (2006).


  10. Testing the feasibility of using the density functional theory route for pore size distribution calculations of ordered microporous carbons

    T. Roussel , J Jagiello, RJM Pellenq , M Thommes, C. Bichara

    Mol. Simul. 32, 551 (2006).


  11. Deuterium adsorption in carbon single walled carbon nanotubes doped by lithium and potassium : Adsorption isotherms and in situ neutron diffraction

    L Duclaux, S Los, P Azais, RJM Pellenq , Y Breton, O Isnard

    J. Phys. Chem. Solids 67, 1122 (2006).


  12. Atomistic calculations of structural and elastic properties of serpentine minerals : the case of lizardite

    AL Auzende, RJM Pellenq , B Devouard, A Baronnet, O Grauby

    Physics And Chemistry Of Minerals 33, 266 (2006).


  13. Thermodynamic and neutron scattering study of hydrogen adsorption in two mesoporous ordered carbons

    T. Roussel , RJM Pellenq , M Bienfait, C Vix-Guterl, R Gadiou, F Beguin, M Johnson

    Langmuir 22, 4614 (2006).


  14. Hydrogen storage in porous carbons : modeling and performance improvements

    RJM Pellenq , O Maresca, F Marinelli, L Duclaux, P Azais, J Conard

    Actualite Chimique 22, 82 (2006).


  15. Interface structure of Ni nanoparticles on MgO (100) : A combined HRTEM and molecular dynamic study

    S Sao-Jaoa, S Giorgio, C. Mottet , J Goniakowski, CR Henry

    Surf. Sci. 600, L86 (2006).


  16. Formation of an unexpected ordered two-dimensional Ag2Pb surface alloy on Ag(111) : A SXRD and STM study

    G lay, G. Tréglia , B Aufray, O Bunk, RL Johnson

    J. Phys. Chem. Solids 67, 601 (2006).


  17. Global optimization study of small (10 <= N <= 120) Pd clusters supported on MgO(100)

    G Rossi, C. Mottet , F Nita, R Ferrando

    J. Phys. Chem. B 110, 7436 (2006).


  18. Photoelectron spectroscopy study of Pb/Ag(111) in the submonolayer range

    J Dalmas, H Oughaddou, G LeLay, B Aufray, G. Tréglia , C Girardeaux, J Bernardini, J Fujii, G Panaccione

    Surf. Sci. 600, 1227 (2006).


  19. Formation of carbon nanostructures on nickel surfaces : A tight-binding grand canonical Monte Carlo study

    H Amara, C. Bichara , F Ducastelle

    Phys. Rev B 73, 113404 (2006).


  20. Adsorption of sample gases in MCM-41 materials : The role of surface roughness

    B Coasne, FR Hung, RJM Pellenq , FR Siperstein, KE Gubbins

    Langmuir 22, 194 (2006).


  21. Water on extended and point defects at MgO surfaces

    D Costa, C Chizallet, B Ealet, J Goniakowski, F Finocchi

    J. Chem. Phys. 125, 054702 (2006).


  22. Growth and oxidation of aluminum thin films deposited on Ag(111)

    H Oughaddou, S Vizzini, B Aufray, B Ealet, JM Gay, JP Biberian, FA d’Avitaya

    Appl. Surf. Sci. 252, 4167 (2006).


  23. Growth of aluminum oxide thin films on cobalt : An AES and AFM study

    H Oughaddou, S Vizzini, B Aufray, B Ealet, JP Biberian, L Ravel, JM Gay, FA d’Avitaya

    J. Phys. I V 132, 269 (2006).


  24. Influence of surface stress in the missing row reconstruction of fcc transition metals

    S Olivier, G. Tréglia , A. Saúl , F Willaime

    Surf. Sci. 600, 1131 (2006).


  25. Closed-loop miscibility gap in sulfur-tellurium melts : structural evidence and thermodynamic modelling

    MV Coulet, R Bellissent, C. Bichara

    J. Phys. Condens. Mat. 18, 11471 (2006).


  26. Site segregation in size-mismatched nanoalloys : Application to Cu-Ag

    V Moreno, J Creuze, F Berthier, C. Mottet , G. Tréglia , B Legrand

    Surf. Sci. 600, 5011 (2006).


  27. Gas adsorption in mesoporous micelle-templated silicas : MCM-41, MCM-48, and SBA-15

    F Renzo, RJM Pellenq

    Langmuir 22, 11097 (2006).


  28. Engineering the Nano- and the Meso-Scale Bonding Scheme in Neat and Hybrid Cement Hydrates,

    A. Gmira, J. Minet, N. Lequeux, RJM Pellenq , H. Van Damme,

    Concrete Science and Engineering, 2006, sous presse.


  29. Le stockage de l’hydrogène dans les carbones : modélisation et optimisation des performances,

    RJM Pellenq , O. Maresca, F. Marinelli, L. Duclaux, P. Azais, J. Conard,

    L’Actualité Chimique, 2006, 295-296, 82-85


  30. Water confined in two mesoporous silica glasses : influence of temperature on adsorption/desorption hystersis loop and fluid structure.

    J. Puibasset, RJM Pellenq ,

    Journal de Physique IV, Sous presse.



2005
  1. Temperature-induced density anomaly in Te-rich liquid germanium tellurides : p versus sp(3) bonding ?

    C. Bichara , M Johnson, JY Raty

    Phys. Rev. Lett 95, 267801 (2005).


  2. Reverse Monte Carlo analysis of the local order in liquid Ge0.15Te0.85 alloys combining neutron scattering and x-ray absorption spectroscopy

    MV Coulet, D Testemale, JL Hazemann, JP Gaspard, C. Bichara

    Phys. Rev B 72, 174209 (2005).


  3. Ordered surface alloy formation of immiscible metals : The case of Pb deposited on Ag(111)

    J Dalmas, H Oughaddou, C Leandri, JM Gay, G LeLay, G. Tréglia , B Aufray, O Bunk, RL Johnson

    Phys. Rev B 72, 155424 (2005).


  4. Self-organized growth of nanoparticles on a surface patterned by a buried dislocation network

    F Leroy, G Renaud, A Letoublon, R Lazzari, C. Mottet , J Goniakowski

    Phys. Rev. Lett 95, 185501 (2005).


  5. Temperature effect on adsorption/desorption isotherms for a simple fluid confined within various nanopores

    B Coasne, KE Gubbins, RJM Pellenq

    Adsorption 11, 289 (2005).


  6. Effects of activation on the structure and adsorption properties of a nanoporous carbon using molecular simulation

    SK Jain, JP Pikunic, RJM Pellenq , KE Gubbins

    Adsorption 11, 355 (2005).


  7. Selenium and carbon nanostructures in the pores of AlPO4-5

    T. Roussel , C. Bichara , RJM Pellenq

    Adsorption 11, 709 (2005).


  8. Ab initio calculations on hydrogen storage in porous carbons

    O Maresca, F Marinelli, RJM Pellenq , L Duclaux, P Azais, J Conard

    Ann. Chim. Sci. Mat. 30, 385 (2005).


  9. Confining H-2 and D-2 by adsorption in microporous carbons (single-wall carbon nanotubes and activated carbons) doped by K or Li

    S Los, P Azais, RJM Pellenq , Y Bretona, O Isnard, L Duclaux

    Ann. Chim. Sci. Mat. 30, 393 (2005).


  10. Domain theory for capillary condensation hysteresis

    B Coasne, KE Gubbins, RJM Pellenq

    Phys. Rev B 72, 024304 (2005).


  11. Atomistic simulation of Ag thin films on MgO(100) substrate : A template substrate for heterogeneous adsorption

    A Ouahab, C. Mottet , J Goniakowski

    Phys. Rev B 72, 035421 (2005).


  12. Single impurity effect on the melting of nanoclusters

    C. Mottet , G Rossi, F Baletto, R Ferrando

    Phys. Rev. Lett 95, 035501 (2005).


  13. Melting of metallic nanoclusters : Alloying and support effects

    C. Mottet , J Goniakowski, G Rossi, R Ferrando, F Baletto

    Ann. Chim. Sci. Mat. 30, 303 (2005).


  14. Argon and nitrogen adsorption in disordered nanoporous carbons : Simulation and experiment

    J Pikunic, P Llewellyn, RJM Pellenq , KE Gubbins

    Langmuir 21, 4431 (2005).


  15. Palladium nano-clusters on the MgO(100) surface : substrate-induced characteristics of morphology and atomic structure

    J Goniakowski, C. Mottet

    J. Cryst. Growth 275, 29 (2005).


  16. Water adsorption in disordered mesoporous silica (Vycor) at 300 K and 650 K : A Grand Canonical Monte Carlo simulation study of hysteresis

    J Puibasset, RJM Pellenq

    J. Chem. Phys. 122, 094704 (2005).


  17. Sb/Si(111) adsorption : Hidden phase transitions behind langmuir-like isotherms

    H Guesmi, L Lapena, A Ranguis, P Muller, G. Tréglia

    Phys. Rev. Lett 94, 076101 (2005).


  18. Measuring the surface stress polar dependence

    JJ Metois, A. Saúl , P Muller

    Nat. Mat. 4, 238 (2005).


  19. An experimental and mesoseopic lattice simulation study of styrene-butadiene latex-cement composites properties

    O Rozenbaum, RJM Pellenq , H Van-Damme

    Mater. Struct. 38, 467 (2005).


  20. Structure and dynamics of model metallic clusters.

    C. Mottet , J Goniakowski, R Ferrando

    Abstracts Of Papers Of The American Chemical Society 229, U708 (2005).


  21. Temperature-induced density anomaly in Te-rich liquid germanium tellurides : p versus sp(3) bonding ?

    C. Bichara , M Johnson, JY Raty

    Phys. Rev. Lett 95, 267801 (2005).


  22. Adsorption/condensation of xenon in a mesopores having a microporous texture or a surface roughness

    RJM Pellenq , B. Coasne, P. E. Levitz,

    in ’Adsorption and transport phenomena in nanopores’

    Editeurs, N. Nicholson and N. Quirke, Taylor and Francis, 2005, sous presse.



2004
  1. A grand canonical Monte Carlo simulation study of water adsorption on Vycor-like hydrophilic mesoporous silica at different temperatures

    J Puibasset, RJM Pellenq

    J. Phys. Condens. Mat. 16, S5329 (2004).


  2. A search for a strong physisorption site for H-2 in Li-doped porous carbons

    O Maresca, RJM Pellenq , F Marinelli, J Conard

    J. Chem. Phys. 121, 12548 (2004).


  3. Special issue : Multi-scale molecular modeling

    KE Gubbins, RJM Pellenq

    Mol. Simul. 30, 697 (2004).


  4. Chain versus ring structures of selenium confined in A1PO(4)-5 zeolite

    C. Bichara , RJM Pellenq

    Mol. Simul. 30, 781 (2004).


  5. Melting and freezing of Pd nanoclusters : effect of the MgO(100) substrate

    C. Mottet , J Goniakowski

    Surf. Sci. 566, 443 (2004).


  6. Different wavelength oscillations in the conductance of 5d metal atomic chains

    L de-la-Vega, A Martin-Rodero, AL Yeyati, A. Saúl

    Phys. Rev B 70, 113107 (2004).


  7. A grand canonical Monte Carlo study of adsorption and capillary phenomena in nanopores of various morphologies and topologies : Testing the BET and BJH characterization methods

    B Coasne, KE Gubbins, RJM Pellenq

    Part. Part. Syst. Char. 21, 149 (2004).


  8. Magic polyicosahedral core-shell clusters

    G Rossi, A Rapallo, C. Mottet , A Fortunelli, F Baletto, R Ferrando

    Phys. Rev. Lett 93, 105503 (2004).


  9. A grand canonical Monte Carlo study of capillary condensation in mesoporous media : Effect of the pore morphology and topology

    B Coasne, RJM Pellenq

    J. Chem. Phys. 121, 3767 (2004).


  10. Elastic effects on surface physics

    P Muller, A. Saúl

    Surf. Sci. Rep. 54, 157 (2004).


  11. Catalytic effect of carbon in shaping Si(111) surfaces

    CC Fu, JJ Metois, JP Astier, A. Saúl , M Weissmann

    Surf. Sci. 563, 48 (2004).


  12. A thermodynamic investigation of selenium confined in silicalite zeolite

    C. Bichara , JY Raty, RJM Pellenq

    Mol. Simul. 30, 601 (2004).


  13. Nucleation and growth of single-walled nanotubes : The role of metallic catalysts

    J Gavillet, J Thibault, O Stephan, H Amara, A Loiseau, C. Bichara , JP Gaspard, F Ducastelle

    J. Nanosci Nanotechno. 4, 346 (2004).


  14. A comparison of water adsorption on ordered and disordered silica substrates

    J Puibasset, RJM Pellenq

    Phys. Chem. Chem. Phys. 6, 1933 (2004).


  15. Why does concrete set ? : The nature of cohesion forces in hardened cement-based materials

    RJM Pellenq , H Van-Damme

    Mrs Bulletin 29, 319 (2004).


  16. On the origin of cement cohesion

    RJM Pellenq

    Actualite Chimique 29, 12 (2004).


  17. Linear time dependence of the surfactant effect : A local equilibrium under flux

    JM Roussel, A. Saúl , G. Tréglia , B Legrand

    Phys. Rev B 69, 115406 (2004).


  18. Microscopic physical basis of the poromechanical behavior of cement-based materials

    A Gmira, M Zabat, RJM Pellenq , H Van-Damme

    Mater. Struct. 37, 3 (2004).


  19. Hydrogen adsorption in microporous alkali-doped carbons - (activated carbon and single wall nanotubes)

    S Challet, P Azais, RJM Pellenq , O Isnard, JL Soubeyroux, L Duclaux

    J. Phys. Chem. Solids 65, 541 (2004).


  20. Grand canonical Monte Carlo simulation of argon adsorption at the surface of silica nanopores : Effect of pore size, pore morphology, and surface roughness

    B Coasne, RJM Pellenq

    J. Chem. Phys. 120, 2913 (2004).


  21. Modeling free and supported metallic nanoclusters : Structure and dynamics

    C. Mottet , J Goniakowski, F Baletto, R Ferrando, G. Tréglia

    Phase Transitions 77, 101 (2004).


  22. Scanning tunneling microscopy chemical signature of point defects on the MoS2(0001) surface

    JD Fuhr, A. Saúl , JO Sofo

    Phys. Rev. Lett 92, 026802 (2004).


  23. Water dissociation on a defective MgO(100) surface : Role of divacancies

    B Ealet, J Goniakowski, F Finocchi

    Phys. Rev B 69, 195413 (2004).


  24. Forces de surface et cohésion colloidale : l’origine de la cohésion au sein des hydrates de ciment

    RJM Pellenq , A. Gmira,

    in ’Physique, Chimie et Mécanique des Matériaux Cimentaires’, ATILH editions, 2004


  25. Growth and energetic stability of AgNi core-shell clusters

    F. Baletto, C. Mottet , A. Rapallo, G. Rossi and R. Ferrando

    Surf. Sci. 566, 192 (2004).



2003
  1. Grand canonical Monte Carlo simulation study of water structure on hydrophilic mesoporous and plane silica substrates

    J Puibasset, RJM Pellenq

    J. Chem. Phys. 119, 9226 (2003).


  2. Structural Modeling of porous carbons : Constrained reverse Monte Carlo method

    J Pikunic, C Clinard, N Cohaut, KE Gubbins, JM Guet, RJM Pellenq , I Rannou, JN Rouzaud

    Langmuir 19, 8565 (2003).


  3. Confinement effect on thermodynamic and structural properties of water in hydrophilic mesoporous silica

    J Puibasset, RJM Pellenq

    Eur. Phys. J. E 12, S67 (2003).


  4. Cu-Ag (111) polymorphism induced by segregation and advacancies

    R Tetot, F Berthier, J Creuze, I Meunier, G. Tréglia , B Legrand

    Phys. Rev. Lett 91, 176103 (2003).


  5. Phase separation in covalent liquids : Neutron scattering and thermodynamic modeling

    MV Coulet, R Bellissent, C. Bichara

    J. Phys. I V 111, 147 (2003).


  6. Time evolution of Ag-Cu and Ag-Pd core-shell nanoclusters

    F Baletto, C. Mottet , R Ferrando

    Eur. Phys. J. D 24, 233 (2003).


  7. Effect of epitaxial strain on the atomic structure of Pd clusters on MgO(100) substrate - A numerical simulation study

    W Vervisch, C. Mottet , J Goniakowski

    Eur. Phys. J. D 24, 311 (2003).


  8. Kinetics study of antimony adsorption on Si(111)

    L Lapena, P Muller, G Quentel, H Guesmi, G. Tréglia

    Appl. Surf. Sci. 212, 715 (2003).


  9. Water self-diffusion within nematic dispersions of nanocomposites : A multiscale analysis of H-1 pulsed gradient spin-echo NMR measurements

    M Mukhtar, AM Faugere, RJM Pellenq , S Meyer, A Delville

    J. Phys. Chem. B 107, 4012 (2003).


  10. Relation between surface stress and (1 x 2) reconstruction for (110) fcc transition metal surfaces

    S Olivier, A. Saúl , G. Tréglia

    Appl. Surf. Sci. 212, 866 (2003).


  11. Adsorption and diffusion on nanoclusters of C-60 molecules

    F Baletto, JPK Doye, R Ferrando, C. Mottet

    Surf. Sci. 532, 898 (2003).


  12. Properties of molten Ge chalcogenides : an ab initio molecular dynamics study

    JY Raty, JP Gaspard, C. Bichara

    J. Phys. Condens. Mat. 15, S167 (2003).


  13. Growth of three-shell onionlike bimetallic nanoparticles

    F Baletto, C. Mottet , R Ferrando

    Phys. Rev. Lett 90, 135504 (2003).


  14. Water adsorption on hydrophilic mesoporous and plane silica substrates : A grand canonical Monte Carlo simulation study

    J Puibasset, RJM Pellenq

    J. Chem. Phys. 118, 5613 (2003).


  15. Experimental investigation of the waterlike density anomaly in the liquid Ge15Te85 eutectic alloy

    C Bergman, C. Bichara , JP Gaspard, Y Tsuchiya

    Phys. Rev B 67, 104202 (2003).


  16. An unusual composition profile : a LEED-TBIM study of Pt25Cu75(111)

    Y Gauthier, A Senhaji, B Legrand, G. Tréglia , C Becker, K Wandelt

    Surf. Sci. 527, 71 (2003).


  17. Theoretical study of the role of surface defects on the dimer dynamics on Si(001)

    CC Fu, A. Saúl

    Surf. Sci. 527, 113 (2003).


  18. Properties of MgO(100) ultrathin layers on Pd(100) : Influence of the metal support

    L Giordano, J Goniakowski, G Pacchioni

    Phys. Rev B 67, 045410 (2003).


  19. D-2 adsorption in potassium-doped single-wall carbon nanotubes : a neutron diffraction and isotherms study

    S Challet, P Azais, RJM Pellenq , L Duclaux

    Chem. Phys. Lett. 377, 544 (2003).


  20. Comparison Between Adsorption in Pores of a Simple Geometry and Realistic Models of Porous Materials

    B. Coasne, J.P. Pikunic, RJM Pellenq , and K.E. Gubbins.

    Proceedings of the Material Society Meeting, 2003, P8.5



2002
  1. Growth simulations of silver shells on copper and palladium nanoclusters

    F Baletto, C. Mottet , R Ferrando

    Phys. Rev B 66, 155420 (2002).


  2. Computer simulation of liquid semiconductors

    C. Bichara , JP Gaspard, JY Raty

    J. Non Cryst. Solids. 312, 341 (2002).


  3. A new experimental method for studying phase separation through neutron diffraction : the case of As-rich liquid alloys in the As-S system

    MV Coulet, R Ceolin, R Bellissent, C Bergman, B Beuneu, JP Ambroise, C. Bichara

    J. Non Cryst. Solids. 312, 404 (2002).


  4. Misfit dislocation loops or incommensurate structure at an interface : Vibrational and anharmonic effects

    I Meunier, G. Tréglia , R Tetot, J Creuze, F Berthier, B Legrand

    Phys. Rev B 66, 125409 (2002).


  5. Microscopic mechanisms of stabilization of polar oxide surfaces : Transition metals on the MgO(111) surface

    J Goniakowski, C Noguera

    Phys. Rev B 66, 085417 (2002).


  6. Theoretical investigation of chemical and morphological ordering in PdcCu1-c clusters

    C. Mottet , G. Tréglia , B Legrand

    Phys. Rev B 66, 045413 (2002).


  7. Theoretical study of the atomic structure of Pd nanoclusters deposited on a MgO(100) surface

    W Vervisch, C. Mottet , J Goniakowski

    Phys. Rev B 65, 245411 (2002).


  8. Adsorption of selenium wires in silicalite-1 zeolite : A first order transition in a microporous system

    C. Bichara , JY Raty, RJM Pellenq

    Phys. Rev. Lett 89, 016101 (2002).


  9. Coverage dependence study of the adsorption of Pd onMOS(2)(0001)

    JD Fuhr, JO Sofo, A. Saúl

    Surf. Sci. 506, 161 (2002).


  10. Atomistic simulations of relaxation and reconstruction phenomena in heteroepitaxy : Co/Au(111)

    C Goyhenex, H Bulou, JP Deville, G. Tréglia

    Appl. Surf. Sci. 188, 134 (2002).


  11. Freezing of silver nanodroplets

    F Baletto, C. Mottet , R Ferrando

    Chem. Phys. Lett. 354, 82 (2002).


  12. Local structure of liquid GeTe via neutron scattering and ab initio simulations

    JY Raty, VV Godlevsky, JP Gaspard, C. Bichara , M Bionducci, R Bellissent, R Ceolin, JR Chelikowsky, P Ghosez

    Phys. Rev B 65, 115205 (2002).


  13. Experimental evidence for an Ehrlich-Schwoebel effect on Si(111)

    A. Saúl , JJ Metois, A Ranguis

    Phys. Rev B 65, 075409 (2002).


  14. Crossover among structural motifs in transition and noble-metal clusters

    F Baletto, R Ferrando, A Fortunelli, F Montalenti, C. Mottet

    J. Chem. Phys. 116, 3856 (2002).



2001
  1. Distance correlations and dynamics of liquid GeSe : An ab initio molecular dynamics study

    JY Raty, VV Godlevsky, JP Gaspard, C. Bichara , M Bionducci, R Bellissent, R Ceolin, JR Chelikowsky, P Ghosez

    Phys. Rev B 64, 235209 (2001).


  2. Molecular dynamics study of dimer flipping on perfect and defective Si(001) surfaces

    CC Fu, M Weissmann, A. Saúl

    Surf. Sci. 494, 119 (2001).


  3. Non-crystalline structures in the growth of silver nanoclusters

    F Baletto, C. Mottet , R Ferrando

    Eur. Phys. J. D 16, 25 (2001).


  4. Interaction of a water molecule with the oxygen vacancy on the MgO(100) surface

    F Finocchi, J Goniakowski

    Phys. Rev B 6412, 125426 (2001).


  5. Electronic properties of CdSe and Cd1-xFexSe wurtzite compounds : theoretical ab-initio investigation

    J Konior, J Goniakowski, S Kaprzyk

    J. Alloys Compd. 328, 139 (2001).


  6. Characteristics of Pd adsorption on the MgO(100) surface : Role of oxygen vacancies

    L Giordano, J Goniakowski, G Pacchioni

    Phys. Rev B 6407, 075417 (2001).


  7. Diffusion pathways for Si ad-dimers on Si(001) : a high temperature molecular dynamics study

    CC Fu, M Weissmann, A. Saúl

    Surf. Sci. 481, 97 (2001).


  8. Compressive strain versus tensile strain - A theoretical study of Pt/Co(0001) and Co/Pt(111) heteroepitaxy

    C Goyhenex, H Bulou, JP Deville, G. Tréglia

    Appl. Surf. Sci. 177, 238 (2001).


  9. Thermal dependence of surface polymorphism : the Ag/Cu (111) case

    I Meunier, R Tetot, G. Tréglia , B Legrand

    Appl. Surf. Sci. 177, 252 (2001).


  10. Finite temperature simulation of ad-dimer diffusion between dimer row and trough on Si(001)

    CC Fu, M Weissmann, A. Saúl

    Appl. Surf. Sci. 175, 36 (2001).


  11. Microscopic mechanisms of the growth of metastable silver icosahedra

    F Baletto, C. Mottet , R Ferrando

    Phys. Rev B 6315, 155408 (2001).


  12. Femtosecond structural dynamics of the prototypical Si(100) surface

    G. Le Lay, Chu-Chun Fu, M. Weissmann, A. Saúl

    Scientific Case of the X-ray Free Electron Laser (XFEL) at DESY, Hamburg. (2001)


  13. Appeareance of direct gap in silicon and germanium nanosize slabs

    A.N. Kholod, V.E. Borisenko, A. Saúl

    F. Arnaud d’Avitaya, J. Fuhr

    Optical Materials 17

    61 (2001)



2000
  1. Ge/Ag(111) semiconductor-on-metal growth : Formation of an Ag2Ge surface alloy

    H Oughaddou, S Sawaya, J Goniakowski, B Aufray, G LeLay, JM Gay, G. Tréglia , JP Biberian, N Barrett, C Guillot, A Mayne, G Dujardin

    Phys. Rev B 62, 16653 (2000).


  2. Reversibility of water dissociation on the MgO (100) surface

    L Giordano, J Goniakowski, J Suzanne

    Phys. Rev B 62, 15406 (2000).


  3. Electronic properties of germanium quantum films

    AN Kholod, A. Saúl , JD Fuhr, VE Borisenko, FA d’Avitaya

    Phys. Rev B 62, 12949 (2000).


  4. Evidence of a reentrant Peierls distortion in liquid GeTe

    JY Raty, V Godlevsky, P Ghosez, C. Bichara , JP Gaspard, JR Chelikowsky

    Phys. Rev. Lett 85, 1950 (2000).


  5. Molecular dynamics simulations for the Ag/Cu (111) system : from segregated to constitutive interfacial vacancies

    I Meunier, G. Tréglia , B Legrand, R Tetot, B Aufray, JM Gay

    Appl. Surf. Sci. 162, 219 (2000).


  6. New trends in heterogeneous catalysis processes on metallic clusters from synchrotron radiation and theoretical studies

    D Bazin, C. Mottet , G. Tréglia , J Lynch

    Appl. Surf. Sci. 164, 140 (2000).


  7. New opportunities to understand heterogeneous catalysis processes on nanoscale bimetallic particles through synchrotron radiation and theoretical studies

    D Bazin, C. Mottet , G. Tréglia

    Applied Catalysis A-general 200, 47 (2000).


  8. Structural and electronic properties of high-temperature fluid selenium

    JY Raty, A. Saúl , JP Gaspard, C. Bichara

    Comput. Mater. Sci. 17, 239 (2000).


  9. Reentrant morphology transition in the growth of free silver nanoclusters

    F Baletto, C. Mottet , R Ferrando

    Phys. Rev. Lett 84, 5544 (2000).


  10. Intergranular segregation and vibrational effects : A local analysis

    J Creuze, F Berthier, R Tetot, B Legrand, G. Tréglia

    Phys. Rev B 61, 14470 (2000).


  11. Small-angle neutron scattering study of sulphur-tellurium liquid alloys : structural evidence for a phase separation

    MV Coulet, R Bellissent, C. Bichara

    Physica B 276, 415 (2000).


  12. Re-entrant peierls distortion in IV-VI compounds

    JY Raty, JP Gaspard, C. Bichara , C Bergman, R Bellissent, R Ceolin

    Physica B 276, 473 (2000).


  13. Ge deposition on Ag surfaces : Dependence of the adsorption characteristics on the surface orientation

    S Sawaya, J Goniakowski, G. Tréglia

    Phys. Rev B 61, 8469 (2000).


  14. New structures and atomistic analysis of the polymorphism for the Sigma=5 (210) [001] tilt boundary

    F Berthier, B Legrand, G. Tréglia

    Interface Science 8, 55 (2000).


  15. Theoretical determination of two critical sizes for strain relaxation during Co/Pt(111) heteroepitaxy

    C Goyhenex, G. Tréglia

    Surf. Sci. 446, 272 (2000).


  16. Molecular dynamics simulations of surface diffusion and growth on silver and gold clusters

    F Baletto, C. Mottet , R Ferrando

    Surf. Sci. 446, 31 (2000).



1999
  1. Characteristics of Pd deposition on the MgO(111) surface

    J Goniakowski, C Noguera

    Phys. Rev B 60, 16120 (1999).


  2. On the estimation of SRO effects on surface segregation

    JM Roussel, A. Saúl , L Rubinovich, M Polak

    J. Phys. Condens. Mat. 11, 9901 (1999).


  3. Disorder effects on the gap of thin Si nanocrystalline films

    S Menard, A. Saúl , F Bassani, FA D’Avitaya

    Phys. Stat. Sol. B 216, 955 (1999).


  4. Layer-by-layer versus surfactant dissolution modes in heteroepitaxy

    JM Roussel, A. Saúl , G. Tréglia , B Legrand

    Phys. Rev B 60, 13890 (1999).


  5. Surface-induced ordering in phase separation systems : influence of concentration and orientation

    I Meunier, G. Tréglia , B Legrand

    Surf. Sci. 441, 225 (1999).


  6. Adsorption of Pd on MoS2(1000) : Ab initio electronic-structure calculations

    JD Fuhr, JO Sofo, A. Saúl

    Phys. Rev B 60, 8343 (1999).


  7. Magnetic contribution to the segregation energies in magnetic-nonmagnetic systems

    A. Saúl , M Weissmann

    Phys. Rev B 60, 4982 (1999).


  8. Structure of high-temperature fluid selenium

    JY Raty, A. Saúl , JP Gaspard, C. Bichara

    Phys. Rev B 60, 2441 (1999).


  9. Pt/Co(0001) superstructures in the submonolayer range : A tight-binding quenched-molecular-dynamics study

    C Goyhenex, H Bulou, JP Deville, G. Tréglia

    Phys. Rev B 60, 2781 (1999).


  10. How to compare superficial and intergranular segregation ? A new analysis within the mixed SMA-TBIM approach

    F Berthier, B Legrand, G. Tréglia

    Acta Mater. 47, 2705 (1999).


  11. Local-density approximation study of semiconductor metal adsorption characteristics : Ge/Ag(100)

    S Sawaya, J Goniakowski, G. Tréglia

    Phys. Rev B 59, 15337 (1999).


  12. Alloy surfaces : segregation, reconstruction and phase transitions

    G. Tréglia , B Legrand, F Ducastelle, A. Saúl , C Gallis, I Meunier, C. Mottet , A Senhaji

    Comput. Mater. Sci. 15, 196 (1999).


  13. Ag/Cu(111) structure revisited through an extended mechanism for stress relaxation

    I Meunier, G. Tréglia , JM Gay, B Aufray, B Legrand

    Phys. Rev B 59, 10910 (1999).


  14. Transition metals on the MgO(100) surface : Evolution of adsorption characteristics along the 4d series

    J Goniakowski

    Phys. Rev B 59, 11047 (1999).


  15. Theoretical prediction of new dissolution modes during metal heteroepitaxy

    JM Roussel, A. Saúl , G. Tréglia , B Legrand

    J. Cryst. Growth 199, 83 (1999).


  16. Cobalt impurities on noble-metal surfaces

    M Weissmann, A. Saúl , AM Llois, J Guevara

    Phys. Rev B 59, 8405 (1999).


  17. Interaction between oxygen vacancies on MgO(100)

    F Finocchi, J Goniakowski, C Noguera

    Phys. Rev B 59, 5178 (1999).


  18. Atomistic modeling of bimetallic surfaces

    G. Tréglia , I. Meunier, C. Mottet , J. M. Roussel, A. Saúl , A. Senhaji, B. Legrand, F. Ducastelle, R. Ferrando

    Ecole Quasicristaux (Aussois, Mai 1999), World Scientific Publishing Co., Singapour.



1998
  1. Dissolution modes of Fe/Cu and Cu/Fe deposits

    S Delage, B Legrand, F Soisson, A. Saúl

    Phys. Rev B 58, 15810 (1998).


  2. Thermodesorption mass spectrometry study of the adsorption of Sb on misoriented Si(111)

    P Muller, A Ranguis, M Ladeveze, FA d’Avitaya, G. Tréglia

    Surf. Sci. 417, 107 (1998).


  3. Partial dissociation of water molecules in the (3 x 2) water monolayer deposited on the MgO (100) surface

    L Giordano, J Goniakowski, J Suzanne

    Phys. Rev. Lett 81, 1271 (1998).


  4. Adsorption of palladium on the MgO(100) surface : Dependence on the metal coverage

    J Goniakowski

    Phys. Rev B 58, 1189 (1998).


  5. The effects of prewetting and wetting transitions on the surface energy of liquid binary alloys

    P Wynblatt, A. Saúl , D Chatain

    Acta Mater. 46, 2337 (1998).


  6. Grain effect in electronic properties of silicon epitaxial nanostructures

    AB Filonov, AN Kholod, VE Borisenko, A. Saúl , F Bassani, FA d’Avitaya

    Comput. Mater. Sci. 10, 148 (1998).


  7. Step-driven molecular adsorption of Sb on Si(111)

    M Ladeveze, G. Tréglia , P Muller, FA d’Avitaya

    Surf. Sci. 395, 317 (1998).


  8. Electronic structure of MgO-supported palladium films : Influence of the adsorption site

    J Goniakowski

    Phys. Rev B 57, 1935 (1998).



1997
  1. Ag/Cu(111) : An incommensurate reconstruction studied with scanning tunnelling microscopy and surface X-ray diffraction

    B Aufray, M Gothelid, JM Gay, C. Mottet , E Landemark, G Falkenberg, L Lottermoser, L Seehofer, RL Johnson

    Microscopy Microanalysis Microstructures 8, 167 (1997).


  2. Surface alloy formation in the Cu-Pd(111) system : A KTBIM approach

    C Gallis, B Legrand, G. Tréglia

    Surf. Rev. Lett. 4, 1119 (1997).


  3. Charge redistribution at Pd surfaces : Ab initio grounds for tight-binding interatomic potentials

    S Sawaya, J Goniakowski, C. Mottet , A. Saúl , G. Tréglia

    Phys. Rev B 56, 12161 (1997).


  4. A theoretical study of the stability and electronic structure of the polar 111 face of MgO

    A Pojani, F Finocchi, J Goniakowski, C Noguera

    Surf. Sci. 387, 354 (1997).


  5. Sb doping of Si molecular-beam epitaxial layers : Influence of the substrate misorientation

    M Ladeveze, F Bassani, FA dAvitaya, G. Tréglia , C Dubois, R Stuck

    Phys. Rev B 56, 7615 (1997).


  6. New magic numbers in metallic clusters : an unexpected metal dependence

    C. Mottet , G. Tréglia , B Legrand

    Surf. Sci. 383, L719 (1997).


  7. The electronic energy levels of Si-based nanocrystalline materials : Theory compared with experiment

    L Vervoort, A. Saúl , F Bassani, FA dAvitaya

    Thin Solid Films 297, 163 (1997).


  8. Numerical simulation of the platinum L-III edge white line relative to nanometer scale clusters

    D Bazin, D Sayers, JJ Rehr, C. Mottet

    J. Phys. Chem. B 101, 5332 (1997).


  9. Step-descent mechanisms on Ag and Au(111)

    R Ferrando, G. Tréglia

    Surf. Sci. 377, 843 (1997).


  10. On the ’’exotic’’ behaviour of the Pt-Sn system

    C Gallis, B Legrand, G. Tréglia

    Surf. Sci. 377, 1033 (1997).


  11. Microstructure of the surfactantlike effect in Ni/Ag(100) and (111)

    JM Roussel, A. Saúl , G. Tréglia , B Legrand

    Phys. Rev B 55, 10931 (1997).


  12. Grain interaction effect in electronic properties of silicon nanosize films

    AB Filonov, AN Kholod, VA Novikov, VE Borisenko, L Vervoort, F Bassani, A. Saúl , FA dAvitaya

    Appl. Phys. Lett. 70, 744 (1997).



1996
  1. Kinetics of dissolution of a iron-copper deposit

    S Delage, B Legrand, F Soisson, T Bigault, A. Saúl , G. Tréglia

    J. Phys. I V 6, 151 (1996).


  2. Surface alloy and local equilibrium in the Pd-Cu (111) system

    C Gallis, B Legrand, G. Tréglia

    J. Phys. I V 6, 155 (1996).


  3. The concept of weak polarity : An application to the SrTiO3(001) surface

    J Goniakowski, C Noguera

    Surf. Sci. 365, L657 (1996).


  4. Vacancy generation at steps and the kinetics of surface alloy formation

    H Ibach, M Giesen, T Flores, M Wuttig, G. Tréglia

    Surf. Sci. 364, 453 (1996).


  5. Intergranular segregation in Cu(Ag) and Ag(Cu) systems : Analysis of the driving force using a tight-binding scheme

    F Berthier, B Legrand, G. Tréglia , L Priester

    Intergranular And Interphase Boundaries In Materials, Pt 2 207-, 701 (1996).


  6. Theoretical study of surface alloy formation through generation and annihilation of vacancies

    G. Tréglia , B Legrand, A. Saúl , T Flores, M Wuttig

    Surf. Sci. 352, 552 (1996).


  7. Flux dependence of the surfactant effect in Ni/Ag(100) : A theoretical study

    JM Roussel, A. Saúl , G. Tréglia , B Legrand

    Surf. Sci. 352, 562 (1996).


  8. Competition or synergy between surface segregation and bulk ordering : The Cu-Pd system

    C Gallis, B Legrand, A. Saúl , G. Tréglia , P Hecquet, B Salanon

    Surf. Sci. 352, 588 (1996).


  9. Electronic structure of Pd clusters in the tight-binding approximation : Influence of spd-hybridization

    C. Mottet , G. Tréglia , B Legrand

    Surf. Sci. 352, 675 (1996).


  10. High-temperature study of the Schwoebel effect in Au(111)

    R Ferrando, G. Tréglia

    Phys. Rev. Lett 76, 2109 (1996).


  11. Influence of bulk phase transitions on the behaviour of alloy surfaces and surface alloys

    G. Tréglia , B. Legrand, A. Saúl

    Il Vuoto, Scienza e Tecnologia, Vol XXV, N4

    32 (1996)


  12. Calculation of the electronic structure of Si-based nanocrystalline material

    L. Vervoort, A. Saúl , F. Arnaud d’Avitaya

    Materials Science Forum Ed : Y. Limoge and J. L. Boquet, Trans. Tech. Pub. (Switzerland)

    Il Vuoto, Scienza e Tecnologia,

    Vol XXV, N4

    53 (1996)



1995
  1. Tight-binding molecular-dynamics study of diffusion on and ag(111)

    R FERRANDO, G. Tréglia

    Surf. Sci. 333, 920 (1995).


  2. Link between the surface wetting in cu(ag) and the layer-by-layer dissolution mode of a thick ag deposit on a cu substrate

    A. Saúl , B LEGRAND, G. Tréglia

    Surf. Sci. 333, 805 (1995).



1994
  1. Anisotropy of diffusion along steps on the (111)faces of gold and silver

    R FERRANDO, G. Tréglia

    Phys. Rev B 50, 12104 (1994).


  2. Equilibrium and kinetics in the (111) surface of cu-ag alloys - comparison between mean-field and monte-carlo calculations

    A. Saúl , B LEGRAND, G. Tréglia

    Phys. Rev B 50, 1912 (1994).


  3. Comparison of an experimental and a theoretical-study of the surface alloy pt/cu(111)

    NT BARRETT, A SENHAJI, R BELKHOU, C GUILLOT, B LEGRAND, G. Tréglia

    Journal Of Electron Spectroscopy And Related Phenomena 68, 357 (1994).


  4. On the various terminations occurring in cupt-ordered alloys - the tbim approach

    A SENHAJI, G. Tréglia , B LEGRAND

    Surf. Sci. 309, 440 (1994).


  5. On a surfactant-like behavior of ni/ag(100) deposit

    B AUFRAY, H GIORDANO, B LEGRAND, G. Tréglia

    Surf. Sci. 309, 531 (1994).


  6. On the influence of topology on the energy profile in metallic pd clusters

    A KHOUTAMI, B LEGRAND, C MOTTET, G. Tréglia

    Surf. Sci. 309, 735 (1994).


  7. Kinetics of segregation and dissolution in cu1-cagc and surface phase-transition - comparison between mean-field and monte-carlo calculations

    A. Saúl , G. Tréglia , B LEGRAND

    Surf. Sci. 309, 804 (1994).


  8. Layer by layer dissolution of Ag deposited on Cu(111)

    A. Saúl

    Materials Science Forum Ed : Y. Limoge and J. L. Boquet, Trans. Tech. Pub. (Switzerland) 155-156

    233 (1994)


  9. Chemical and topological structure of alloy surfaces : from equilibrium to kinetics

    B. Legrand, A. Saúl , G. Tréglia

    Materials Science Forum Ed : Y. Limoge and J. L. Boquet, Trans. Tech. Pub. (Switzerland) 155-156

    165 (1994)



1993
  1. On a surprising anisotropy of surface segregation in cupt alloys

    A KHOUTAMI, B LEGRAND, G. Tréglia

    Surf. Sci. 287, 851 (1993).


  2. Experimental-study of the growth and dissolution of re/w(110) by core level photoemission spectroscopy - formation of a surface alloy

    NT BARRETT, B VILLETTE, A SENHAJI, C GUILLOT, R BELKHOU, G. Tréglia , B LEGRAND

    Surf. Sci. 286, 150 (1993).