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Claudine Noguera, personnal pages

 

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Curriculum Vitae :

Claudine Chopin-Noguera
Birth : 12-04-1952
Married, two children

Education :

Ecole Normale Supérieure (1971-1975)
Agregation in Physique (1975)
Master thesis in Solid State Physics, Orsay, February 1975
PhD in Solid State Physics, Orsay, January 1981

Status :

Associate Professor, University Paris 11, Orsay : 1975-1986
CNRS Researcher : 1986-

    • Chargée de Recherches 1re classe : 1986
    • Directeur de recherche de 2e classe : 1991
    • Directeur de recherche de 1re classe : 2002
    • Directeur de recherche de classe exceptionnelle : 2010

Responsabilities :

President of ECOS-Sud committee (2001-2004)
Director of Groupe de Physique des Solides (Paris) (2002-2004)
Director of Institut des Nanosciences de Paris (INSP) (2005-2008)
French Director of the International Franco-Argentinian Nanociences Laboratory (LIFAN) (2009-2013)

Theoretical research in Condensed Matter :

Many body problem (screening, plasmons, strongly correlated fermions)
Structural instabilities in quasi one-dimensional solids
Theoretical basis of EXAFS, photoemission, surface EXAFS, EXELFS, STM and AFM
Numerical simulations (semi-empirical and ab initio) of insulating oxide nano-objects, surfaces and ultra-thin films

Recent research activities

Since 1988, my research activities have been devoted to theoretical and numerical studies of oxide surfaces, interfaces, clusters and ultra-thin films. Compared to metals or semi-conductors, insulators have little benefited from efficient spectroscopic methods such as photoemission, EXAFS, etc, due to the electric charge which accumulates under photonic or electronic excitations. However, some advances have been done since 1985, first very slowly and then more exponentially after 1997 ; this has yielded a better knowledge of these materials, which are so important for the applications : indeed oxide surfaces are responsible for friction, adhesion, reaction properties of all materials in contact with the ambient. In heterogeneous catalysis, electronics, in earth or environment science, oxides play a predominant role. My most recent works include the following topics :

Polar oxide surfaces
Polar surfaces present an intrinsic electrostatic instability, which makes difficult their experimental or simulation study. However, an increasing number of works has recently been motivated by their interesting reactivity or wetting properties. Our studies on MgO(111) and SrTiO3(111) and (110) have revealed the relative efficiency of various stabilisation mechanisms : spontaneous metallization of the surface layers, non-stoichiometry, faceting, metal adsorption, dissociative adsorption of water, and this, as a function of external conditions (for example the oxygen partial pressure).
Metal-oxide interfaces
Present in many devices, metal oxide interface display specific properties due to the contact between two materials having very different electronic and sometimes atomic structures. Our theoretical as well as numerical studies on the first stages of deposition of Na on TiO2(110), on model jellium/insulator interfaces and on constituted TM/MgO (TM= transition metals) interfaces have characterised the dipole due to the electronic transfer at the interface and have pointed out the origin of the Schottky barrier and interface index.
Ultra-thin oxide films
Because insulator electronic properties are strongly dependent upon the electrostatic potential created by the lattice ions, the ultra-thin film geometry (only a few atomic layers) is susceptible to strongly modify them, in a way which depends upon the thickness, the orientation and the substrate on which they are grown. This is what we have shown in the case of NiO(100), SrTiO3(100) and MgO(111) films. In addition, we have explained the variation of more than 200% of the Neel temperature of NiO(100), when the film thickness varies from 1 to 40 atomic layers, in agreement with experiment. Along polar orientations, we have shown that two different mechanisms stabilize the films at low thickness, in which the atomic and electronic structures are strongly modified. These are artificial objects with application potentialities for wetting and reactivity.
Electronic excitations and screening in insulating oxides
While these properties have been described for long time in metals and can be found in all Solid State Physics manuals, there is no widely accepted answer to questions such as partial screening, screening length or Friedel oscillations in insulators. We have tested various forms of model dielectric constants in a GW approach of the electronic excitations of a few simple oxides, and we have analysed, using an ab initio approach, the electronic redistribution around a test charge in the same materials.
Oxides in solution
at the interface between surface science, crystal growth and geochemistry, the simulation of the first stages of precipitation and growth of oxides in solution is relevant for the problematics of rock weathering in the natural medium, of colloid physics and of small size-controlled particles by soft chemistry.

 

Books

C. Noguera : ’Physique et Chimie des Surfaces d’Oxydes’ collection Alea CEA-Eyrolles (1995)
C. Noguera : « Physics and Chemistry at Oxide Surfaces » Cambridge University Press (1996)

 

Full publication list

 

Recent publications

2014

  • L. Giordano, G. Pacchioni, C. Noguera, and J. Goniakowski, ChemCatChem 6, 185-190 (2014) “Identification of Active Sites in a Realistic Model of Strong Metal-Support Interaction Catalysts : The Case of Platinum (111)-Supported Iron Oxide Film”
  • S. Prada, L. Giordano, G. Pacchioni, C. Noguera and J. Goniakowski, J. Chem. Phys. 141, 144702 (2014) “Properties of Pt-supported iron oxide ultra-thin films : Similarity of Hubbard-corrected and hybrid density functional theory description”
  • J. Goniakowski, C. Noguera, J. Phys. Condensed Matter 26, 485010 (2014) “Conditions for electronic reconstruction at stoichiometric polar/polar interfaces”
  • Y. Pan, N. Nilius, C. Stiehler, H-J Freund, J. Goniakowski, C. Noguera, Advanced Materials Interfaces, 1400404 (2014) “Ceria Nanocrystals Exposing Wide (100) Facets : Structure and Polarity Compensation”
  • F. Güller, A. M. Llois, J. Goniakowski, C. Noguera, accepted Phys. Rev. B. (2015) “Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2 and other transition metal dichalcogenide zig-zag ribbons”
  • R. Cortes-Huerto, J. Goniakowski, and C. Noguera, under press Phys. Chem. Chem. Phys. (2015) “Effect of Environment on the Stability of Anisotropic Gold Particles”.
  • C.Noguera, B. Fritz, and A. Clément, under review J. Colloïd Interf. Sci. (2015) “Precipitation mechanisms of colloïdal amorphous silica particles : a simulation approach”
  • C. Wu, M. R. Castell, J. Goniakowski, C. Noguera, submitted , “Stoichiometry engineering of ternary oxide ultra-thin films : BaxTi2O3 on Au(111).”
  • L. Sponza, J. Goniakowski and C. Noguera, submitted Phys. Rev. B. (2015) “Structural, electronic and spectral properties of six ZnO bulk polymorphs”

2013

  • C. Noguera, J. Goniakowski, Chem. Rev. 113, 4073-4105 (2013) “Polarity in Oxide nano-objects”
  • J. Goniakowski, L. Giordano, C. Noguera, Phys. Rev. B 87, 035405 (2013) “Polarity compensation in low-dimensional oxide nanostructures : the case of metal-supported MgO nanoribbons”
  • B. Fritz, A. Clment, G. Montes-Hernandez, C. Noguera, CrystEngComm 15, 3392-3401 (2013) “Calcite formation by hydrothermal carbonation of portlandite : complementary insights from experiment and simulation”
  • L. Giordano, G. Pacchioni, J. Goniakowski, C. Noguera, Topics in Catalysis 56, 1074-1081 (2013) “Spectroscopic evidences of charge transfer phenomena and stabilization of unusual phases at iron oxide monolayers grown on Pt(111) »
  • F. Güller, A. M. Llois, J. Goniakowski, C. Noguera, Phys. Rev. B87, 205423 (2013) “Polarity effects in unsupported zig-zag nanoribbons”
  • R. Cortes-Huerto, J. Goniakowski, and C. Noguera, J. Chem. Phys. 138, 244706 (2013) “An efficient many-body potential for the interaction of transition and noble metal nano-objects with an environment”
  • C. Noguera and J. Goniakowski, J. Chem. Phys. 139, 084703 (2013) “Structural phase diagrams of supported oxide nanowires from extended Frenkel-Kontorova models of diatomic chains”

2012

  • C. Noguera, B. Fritz A. Clément, Cryst. Growth and Design 12, 3444-3457 (2012) “A theoretical treatment of the precipitation of doubly substituted solid solutions in aqueous solutions”
  • Y. Pan, S. Benedetti, C. Noguera, L. Giordano, J. Goniakowski, N. Nilius, J. Phys. Chem. C116, 11126-11132 (2012) “Compensating edge polarity : a means to alter the growth orientation of MgO nanostructures on Au(111)”
  • N. Nilius, S. Benedetti, Y. Pan, P. Myrach, C. Noguera, L. Giordano, J. Goniakowski, Phys. Rev. B 86, 205410 (2012) “Electronic and electrostatic properties of polar oxide nanostructures : MgO(111) islands on Au(111)”
  • S. Benedetti, F. Stavale, S. Valeri, C. Noguera, H. J. Freund, J. Goniakowski, N. Nilius, Advanced Functional Materials 23, 75-80 (2013) “Steering the growth of metal ad-particles via interface interactions between an MgO thin film and a Mo(001) support”

2011

  • C. Noguera, B. Fritz, A. Clément, “Simulation of the nucleation and growth of clay minerals coupled with cation exchange” Geochimica et Cosmochimica Acta 75, 3402-3418, (2011)
  • J. Goniakowski and C. Noguera, “Polarity at the nanoscale”, Physical Review B 83, 115413 (2011)
  • Y. Lei, M. Lewandowski, YN Sun,Y. Fujimori, Y. Martynova, IMN Groot, RJ Meyer, L. Giordano, G. Pacchioni, J. Goniakowski, C. Noguera, S. Shaikhutdinov, HJ Freund, “CO plus NO versus CO+O(2) Reaction on Monolayer FeO(111) Films on Pt(111)” CHEMCATCHEM 3, 671-674 (201)
  • S. Stankic, M. Cottura, D. Demaille, C. Noguera, and J. Jupille “Nucleation and growth concepts applied to the formation of a stoichiometric compound in a gas phase : The case of MgO smoke”, Journal of Crystal Growth, 329, 52-56 (2011).
  • Y. Pan, S. Benedetti, C. Noguera, L. Giordano, J. Goniakowski, N. Nilius, « Compensating Edge Polarity : A Means To Alter the Growth Orientation of MgO Nanostructures on Au(111) », J. Phys. Chem C 116, 11126−11132, (2012)

2010

  • C. Noguera, B. Fritz, Y. Amal, A. Clément, “Simulation of the nucleation and growth of solid solutions in aqueous solutions”, Chemical Geology 269, 89–99 (2010)
  • C. Noguera, J. Godet, J. Goniakowski, “MgO/metal interfaces at low coverage : an order N semi-empirical Hartree-Fock simulation”, Phys. Rev. B81, 155409 (2010)
  • J. Goniakowski, L. Giordano and C. Noguera, “Polarity of ultra-thin MgO films deposited on a metal substrate” Phys. Rev. B81, 205404 (2010)
  • Ying-Na Sun, Livia Giordano, Jacek Goniakowski, Mikolaj Lewandowski, Zhi-Hui Qin, Claudine Noguera, Shamil Shaikhutdinov, Gianfranco Pacchioni, and Hans-Joachim Freund, “The Interplay between Structure and CO Oxidation Catalysis on Metal- Supported Ultrathin Oxide Films” Angew. Chem. Int. Ed. 49, 4418–4421 (2010)
  • L. Giordano, M. Lewandowski, I. Groot, Y.-N. Sun, J. Goniakowski, C. Noguera, S. Shaikhutdinov, G. Pacchioni, H.-J. Freund, “Oxygen induced transformations of an FeO(111) film on Pt(111) : A combined DFT and STM study” J. Phys. Chem C 114, 21504-21509 (2010)

2009

  • B. Fritz, A. Clément, Y. Amal, C. Noguera : “Simulation of the nucleation and growth of simple clay minerals in weathering processes : the NANOKIN code”, Geochimica et Cosmochimica Acta 73, 1340-1358 (2009)
  • J. Goniakowski, C. Noguera : “Polarization and rumpling in oxide monolayers deposited on metallic substrates”, Phys. Rev. B 79, 155433 (2009)
  • C. Noguera, B. Fritz, Y. Amal, A. Clément : “Simulation of the nucleation and growth of solid solutions in aqueous solutions", Chemical Geology on-line juin 2009 : DOI information : 10.1016/j.chemgeo.2009.05.025
  • J. Goniakowski, C. Noguera, L. Giordano, G. Pacchioni : “Electrostatic coupling between adsorption mode and adsorbate charge state : metal adatoms on ultra-thin oxide films”, accepté Phys. Rev.B, juillet 2009
  • B. Fritz and C. Noguera, “Mineral precipitation kinetics” in « Thermodynamics and kinetics of water-rock interactions » , Reviews in Mineralogy and Geochemistry, vol 70, chapitre 8, pages 371-410 (Series Editor J. J. Rosso) ISSN 1529-6466.
  • P. Geysermans and C. Noguera : “Advances in numerical simulations of mineral surfaces”, J. Materials Chemistry (2009), DOI : 10.1039/B903642C (feature article)
  • B. Fritz, A. Clément, et C. Noguera : « Temperature effects on nucleation and growth in fluid-rock interaction processes”, Geochim et Cosmochim. Acta : 73 (S13) : A398 (2009) ;
  • C. Noguera, B. Fritz, A. Clément : “Account of cationic exchange in the nucleation and growth of minerals in aqueous solutions”, Geochim. et Cosmochim. Acta : 73 (S13) : A950 (2009) ;

2008


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  • J. Goniakowski, F. Finocchi and C. Noguera : “ Polarity of oxide surfaces and nanostructures”, Rep. Prog. Phys. 71, 016501 (2008)
  • C. Noguera, J. Goniakowski : “Polarity in oxide ultrathin films”, J. Phys. Condens. Matter 20 (2008) 264003
  • C. Noguera, B. Fritz, A. Clément : « Simulation of the nucleation and growth of solid solutions in aqueous solutions”, Geochim et Cosmochim. Acta : 68 (11) : A687-A687
  • B. Fritz, A. Clément, and C. Noguera : “Modelling nucleaction and growth of nano- to micro-size secondary clay minerals in weathering processes”, Geochim et Cosmochim. Acta : 68 (11) : A285-A2856

2007


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  • C. Noguera, B. Fritz, A. Clément : « Dissolution, nucleation and growth of mineral phases in aqueous solutions “ Geochim et Cosmochim. Acta : 71 (2007) A722

2006


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  • C. Noguera, W. C. Mackrodt : “ A theoretical study of magnetic phase transitions in ultra-thin films : application to NiO” Surf. Sci. 600 (2006) 861
  • C. Noguera, B. Fritz, A. Clément, A. Baronnet : “Nucleation, growth and ageing in closed systems I : a unified model for precipitation in solution, condensation in vapor phase and crystallization in the melt » J. Crys. Growth 297 (2006) 180
  • C. Noguera, B. Fritz, A. Clément, A. Baronnet : “Nucleation, growth and ageing in closed systems II : simulated dynamics of a new phase formation”J. Crys. Growth 297 (2006) 187
  • J. Goniakowski, C. Noguera and L. Giordano, “Prediction of Uncompensated Polarity in Ultrathin Films”, Phys. Rev. Letters 98 (2006) 205701
  • C. Noguera, D. Roditchev (2006) , « Les multiples frontières du nanomonde », Pour la Science, décembre 2006

2005


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  • F. Bottin, F. Finocchi, C. Noguera, « Facetting and (nx1) recontructions of SrTiO3(110) surfaces », Surf. Sci. 574 (2005) 65
  • P. Casek, F. Finocchi, C. Noguera : “First principles study of oxygen-deficient SrTiO3MgO(100) interfaces”, Phys. Rev B 72 (2005) 205308

2004


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  • J. Goniakowski, L. Giordano and C. Noguera, “Using polarity for engineering oxide nanostructures : structural phase diagram in free and supported MgO ultra-thin films” Phys. Rev. Letters 93, 215702 (2004)
  • C. Mottet, J. Goniakowski and C. Noguera : “Metal deposition on the MgO(100) surface : from model calculations towards realistic simulations” k highlight avril 2004 (http://psi-k.dl.ac.uk/index.html/hi...) and Phys. Stat. Sol. B 243 (2006) 2516-2532
  • F. Finocchi, A. Barbier, J. Jupille, C. Noguera : "Stability of rocksalt (111) polar surfaces : beyond the octopole » Phys. Rev. Letters 92, 136101 (2004)
  • C. Noguera, F. Finocchi, J. Goniakowski : « First principles studies of complex oxide surfaces and interfaces » J. Phys. Condensed Matter 16, S2509 (2004)
  • J. Goniakowski and C. Noguera, « Electronic states and Schottky barrier height at metal/MgO(100) interfaces », Interf. Sci. 12 (2004) 93.
    - P. Casek, S. Bouette-Russo, F. Finocchi and C. Noguera : « SrTiO3(001) thin films on MgO(100) : a theoretical study » Phys. Rev. B 69 (2004) 085411
  • C. Noguera, B. Fritz, A. Clement and A. Baronnet : ‘A geochemical model for dissolution, nucleation and growth of minerals in aqueous solutions’ Geochim et Cosmochim. Acta : 68 (11) : A118-A118 Suppl. S June ; proceedings International Conference Goldschmidt 2004 (Copenhague, Danemark, june 2004)
  • B. Fritz , A. Clement, and C. Noguera “Solid solution phases used as models for complex mineral phases in geochemical computer models” Geochim et Cosmochim. Acta 68 (11) : A76-A76 Suppl. S June 2004 ; proceedings International Conference Goldschmidt 2004 (Copenhague, Danemark, june 2004)

2003


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  • F. Bottin, F. Finocchi and C. Noguera, « Stability and electronic structure of the (1x 1) SrTiO3(110) polar surfaces by first principles calculations » Phys. Rev. B 68 035418 (2003).
  • F. Finocchi, F. Bottin and C. Noguera « Computer Simulations of Polar Oxide Surfaces » in Computational Materials Science, edited by C.R.A. Catlow and E. Kotomin (NATO-ASI Series E, IOS Press, 2003), p 196-217.
  • F. Bottin, F. Finocchi, C. Noguera « Ab-initio study of the polar SrTiO3(110) (1x1) surfaces » ECOSS 21 (juin 2002, Suède, Malmoe) Surf. Sci. 532-535 (2003) 468

2002


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  • T. Albaret, F. Finocchi, C. Noguera, A. de Vita : « Adsorption of sodium on TiO2(110) : an ab-initio DFT investigation » Phys. Rev. B 65 (2002) 035402
  • C. Noguera, A. Pojani, P. Casek, F. Finocchi : « Electron redistribution in low dimensional oxide structures » Surf. Sci. 507-510 (2002) 245
  • A. Amadon, F. Finocchi, C. Noguera : « Theoretical study of the static screening in insulators : ab initio and model dielectric functions » J. Phys. Condensed Matter, 14 (2002) 4699-4715
  • J. Goniakowski, C. Noguera : « Microscopic mechanisms of stabilization of polar oxide surfaces : transition metals on the MgO(111) surface » Phys. Rev. B 66 (2002) 85417

2001


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  • G. Cappellini, F. Finocchi, S. Bouette-Russo, C. Noguera, « Ground state properties and excitation energies of cubic SrO and MgO » Computational Materials Science 20 (2001) 401 - C. Noguera : « Insulating Oxides in low dimensionality » Surface Review and Letters 8 (2001) 121-167
  • C. Noguera : « Clean Oxide Surfaces : a theoretical review » in « The Chemical Physics of Solid Surfaces », 9 : « Oxide Surfaces » (Editor P. Woodruff) p35-86 (2001) Elsevier

2000


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  • G. Cappellini, S. Bouette-Russo, B. Amadon, C. Noguera, F. Finocchi, « Structural properties and quasiparticle energies of cubic SrO, MgO and SrTiO3 » Journal of Physics, Condensed Matter 12 (2000) 3671
  • T. Albaret, F. Finocchi, C. Noguera « Density functional study of stoichiometric O-rich titanium oxygen clusters » J. Chem Phys. 113 (2000) 2238
  • C. Noguera : “Theoretical investigation of the Ruddlesden-Popper compounds Srn+1TinO3n+1 (n=1-3)”, Phil. Mag. Lett. 80 (2000) 173
  • C. Noguera, W. C. Mackrodt : « Ab initio study of the ground and excited states of NiO(100) monolayer » J. Phys. Condensed Matter 12 (2000) 2163
  • F. Finocchi, C. Noguera, « Electronic properties and modifications of acid-base strengths at non-stoichiometric and polar surfaces » in « Acid-Base Interactions » Vol2, p187-204 (Ed. K. Mittal) VSP (2000)
  • C. Noguera : « Polar Oxide Surfaces » topical review J. Physics Condensed Matter, 12 (2000) R367-R410.