Centre d’Élaboration de Matériaux et d’Etudes Structurales

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Nathalie TARRAT

CNRS Research Scientist


 Atomic-scale numerical simulations


Contact :

e-mail : nathalie.tarrat at cemes.fr

Tel : (+33) 5 67 52 43 47

 Groupe SINanO - Surfaces, Interfaces et Nano-Objets

 Centre d’Elaboration de Matériaux et d’Etudes Structurales

 29 rue Jeanne Marvig - 31055 Toulouse - FRANCE






- "Structural Isomer Switching in Silver Nanoparticles due to Air Exposure" J. Vernieres, N. Tarrat, S. Lethbridge, E. Watchorn-Rokutan, S. Stock, T. Slater, D. Loffreda, and R. E. Palmer, Communications Chemistry, in revision.

Peer-reviewed articles

(49) "Dehydrogenation vs deprotonation of disaccharide molecules in vacuum, a thorough theoretical investigation" B. Andriyevsky*, N. Tarrat, J. Cortés and J. C. Schoen*, R. Soc. Open Sci., 2022, 9, 220436. Publisher’s PDF

(48) "Silica-induced electron loss of silver nanoparticles" M. Benoit*, J. Puibasset, C. Bonafos and N. Tarrat*, Nanoscale, 2022, 14, 7280. Publisher’s PDF

(47) "Coordination of ethylamine on small silver clusters : structural and topological (ELF, QTAIM) analyses" C. Lacaze-Dufaure*, Y. Bulteau, N. Tarrat*, D. Loffreda, P. Fau, K. Fajerwerg, M. L. Kahn, F. Rabilloud, C. Lepetit*,  Inorg. Chem., 2022, 61, 19, 7274. Publisher’s PDF

(46) "Periodic DFTB for supported clusters : Implementation and application to benzene dimers deposited on graphene" M. Rapacioli* and N. Tarrat*, Computation, 2022, 10, 39. Publisher’s PDF

(45) "Exploring energy landscapes at the DFTB quantum level using the threshold algorithm : the case of the anionic metal cluster Au20-M. Rapacioli*, J. C. Schoen* and N. Tarrat*, Theor. Chem. Acc., 2021, 140, 85. Publisher’s PDF

(44) "Importance of defective and nonsymmetric structures in silver nanoparticles" D. Loffreda*, D. M. Foster, R E. Palmer* and N. Tarrat*, J. Phys. Chem. Lett., 2021, 12, 3705−3711. Publisher’s PDF

(43) "Performances of the Lamb Model to Describe the Vibrations of Gold Quantum-sized clusters."  Q. Martinet*, A. Berthelot*, A. Girard, B. Donoeva, C. Comby-Zerbino, E. Romeo, F. Bertorelle, M. Van Der Linden, N. Tarrat, N. Combe and J. Margueritat, J. Phys. Chem. C, 2020124, 19324Publisher’s PDF

(42) "8-Hydroxyquinoline (8Hq) complexes on Al(111): atomic scale structure, energetics and charge distribution" Y. Bulteau, N. Tarrat, N. Pébère and C. Lacaze-Dufaure*, New J. Chem, 2020, 44, 15209Publisher’s PDF

(41) "Equilibrium shape of core(Fe)-shell(Au) nanoparticles as a function of the metals volume ratio" A. Ponchet*, S. Combettes, P. Benzo, N. Tarrat, M.J. Casanove and M. Benoit, J. Appl. Phys., 2020, 128, 055307Publisher’s PDF

(40) "Methoxy radical adsorption on gold - A comparison with methanethiol and methylamine radicals" X. Fenouillet, M. Benoit and N. Tarrat*, Adsorption, 2020, 26, 579. Publisher’s PDF

(39) "3D design of multifunctional silver nanoparticles assemblies embedded in dielectricsC. Bonafos*, M. Bayle, P. Benzo, A. Pugliara, K. Makasheva, M. Carrada, N. Chery, H. Balout, M. Benoit, N. Tarrat, G. Benassayag, B. Pécassou, E. Navarro and R. Carles*, Phys. Status Solidi, 2020, 5, 1900619. Publisher’s PDF

(38) "Density-functional tight-binding: basic concepts and applications to molecules and clusters" F. Spiegelman*, N. Tarrat, J. Cuny, L. Dontot, E. Posenitskiy, C. Marti Aliod, A. Simon and M. Rapacioli, Invited review, Advances in Physics: X, 2020, 51710252. Publisher’s PDF

(37) "Polymorphism in carbohydrate self-assembly at surfaces: STM imaging and theoretical modeling of trehalose on Cu(100)" S. Abb*, N. Tarrat, J. Cortés, B. Andriyevsky, L. Harnau, J. C. Schön, S. Rauschenbach and K. Kern, RSC Advances, 2019, 935813 - 35819. Publisher’s PDF

(36) "Evidencing the relationship between isomer spectra and melting : the 20- and 55-atom silver and gold clusters casesM. Rapacioli*, F. Spiegelman and N. Tarrat*, Phys. Chem. Chem. Phys., 2019, 21, 24857. Front cover! Publisher’s PDF

The present work highlights the links between melting properties and structural excitation spectra of small gold and silver clusters. The heat capacity curves are computed for Ag20, Au20, Ag55, Au55 and their ions, using a parallel-tempering molecular dynamics scheme to explore the density functional based tight binding (DFTB) potential energy surfaces and the multiple histogram method. It is found that clusters having very symmetric lowest energy structures (Au20, Ag55 and their ions) present sharp or relatively sharp solid-to-liquid transitions and large melting temperatures, important structural excitation energies and a discrete isomer spectrum. Opposite trends are observed for less ordered clusters (Ag20, Au55 and their ions). Regarding the structural evolution with temperature, very symmetric clusters exhibit minor evolution up to the starting melting temperature. The present study also highlights that, in contrast with the case of Au20, a single electron excess or deficiency is not determinant regarding the melting characteristics, even quantitatively, for clusters containing 55 atoms, for gold as for silver.

(35) "Density Functional Theory Study of the Spontaneous Formation of Covalent Bonds at the Silver-Silica Interface in Ag Nanoparticles Embedded in SiO2: Implications for Ag+ Release" H. Balout, N. Tarrat, J. Puibasset, S. Ispas, C. Bonafos, and M. Benoit*, ACS Applied Nano Materials, 2019, 2, 8, 5179 Publisher’s PDF

(34) "Convertible and Conformationally Constrained nucleic acids (C2NAs)" J-M. Escudier*, C. Payrastre, B. Gerland and N. Tarrat, Org. Biomol. Chem., 2019, 17, 6386 Publisher’s PDF


(33) "Carbohydrate self-assembly at surfaces: STM imaging of sucrose conformation and ordering on Cu(100)" S. Abb*, N. Tarrat, J. Cortés, B. Andriyevsky, L. Harnau, J. C. Schön, S. Rauschenbach, K. Kern, Angewandte Chemie Int. Ed., 2019, 58, 8336. Back Cover! Publisher’s PDF 

Employing electrospray ion beam deposition, nonvolatile sucrose can be deposited on clean surfaces. In this Communication, we present the 2D crystalline assembly of sucrose on a Cu(100) surface. By combining scanning tunneling microscopy images and multi‐stage modelling, the conformation and assembly pattern of sucrose is revealed.

(32) "On the role of intermolecular interactions in stabilizing AuNP@Ampicillin nano-antibiotics" X. Fenouillet, M. Benoit and N. Tarrat*, Materialia, 2018, 4, 297. Publisher’s PDF

(31) "Density-Functional Tight-Binding Approach for Metal Clusters, Nanoparticles, Surfaces and Bulk: Application to Silver and Gold" J. Cuny*, N. Tarrat, F. Spiegelman, A. Huguenot, M. Rapacioli, J. Phys. Condens. Matter., 2018, 30, 303001. Publisher’s PDF

(30) "Au147  nanoparticles : ordered or amorphous?" N. Tarrat*, M. Rapacioli* and F. Spiegelman, J. Chem. Phys, 2018, 148, 204308. Editor’s Pick! Publisher’s PDF

(29) "Melting of the Au20 gold cluster : does charge matter?" M. Rapacioli*, N. Tarrat* and F. Spiegelman, J. Phys. Chem. A, 2018, 122, 4092. Publisher’s PDF. Editor’s Choice!

(28) "Surface-charge dependent orientation of water at the interface of a gold electrode : a cluster study"G. Fazio, G. Seifert, M. Rapacioli, N. Tarrat and J-O. Joswig*, Zeitschrift für Physikalische Chemie, 2018, 232, 1583. Publisher’s PDF

(27) "Adsorption of Iron TetraPhenyl Porphyrin on (111) surface of coinage metals: A Density Functional Theory study " H. Tang*, N. Tarrat, V. Langlais and Y. Wang, Beilstein J. Nanotechnol., 2017, 8, 2484. Publisher’s PDF

(26) "Construction of a synthetic metabolic pathway for biosynthesis of the non-natural methionine precursor 2,4-dihydroxybutyric acid" T. Walther, C. M. Topham, R. Irague, C. Auriol, A. Baylac, H. Cordier, C. Dressaire, L. Lozano-Huguet, N. Tarrat, N. Martineau, M. Stodel, Y. Malbert, M. Maestracci, R. Huet, I. André, M. Remaud-Siméon and J. M. François*, Nature Comm., 2017, 8,15828. Publisher’s PDF

(25) "Global Optimization of neutral and charged 20- and 55-atom Silver and Gold Clusters at the DFTB level" N. Tarrat*, M. Rapacioli*, J. Cuny, J. Morillo, J-L Heully and F. Spiegelman, Comp. Theor. Chem., 2017, 1107,102. Publisher’s PDF

(24) "Theoretical Study of the atrazine pesticide interaction with pyrophyllite and Ca2+-Montmorillonite clay surfaces" B. Belzunces, S. Hoyau, M. Benoit, N. Tarrat, F. Bessac*, J. Comput. Chem., 2017, 38,133. Publisher’s PDF

(23) "Magnetism and Morphology in Faceted B2-ordered FeRh Nanoparticles" M. Liu, P. Benzo, H. Tang, M. Castiella, B. Warot-Fonrose, N. Tarrat, C. Gatel, M. Respaud, J. Morillo and M-J. Casanove*, Europhys. Lett., 2016, 116, 27006. Publisher’s PDF

(22) "Benchmarking DFTB for silver and gold materials: from small clusters to bulk" L. Oliveira, N. Tarrat, J. Cuny, J. Morillo, D. Lemoine, F. Spiegelman and M. Rapacioli*, J. Phys. Chem. A, 2016, 120, 8469. Publisher’s PDF

(21) "Effect of van der Waals corrections on DFT-computed metallic surface properties" F. Chiter, V-B. Nguyen, N. Tarrat, M. Benoit, H. Tang and C. Dufaure*, Mater. Res. Express, 2016, 3, 046501. Publisher’s PDF

(20) "Adsorption energy of small molecules on core-shell Fe@Au nanoparticles : tuning by shell thickness" M. Benoit*, N. Tarrat and J. Morillo, Phys. Chem. Chem. Phys., 2016, 18, 9112. Publisher’s PDF

(19) "Controlled synthesis of core-shell Fe@Au faceted Nanoparticles" P. Benzo*, M. Benoit, N. Tarrat, C. Langlois, R. Arenal, B. Pécassou, A. Le Priol, N. Combe, A. Ponchet, M-J. Casanove, IEEE Nanotechnology Materials and Devices Conference, 2016, Proceeding Paper.

(18) "Investigation on the Synthesis of Shigella flexneri Specific Oligosaccharides Using Disaccharides as Potential Transglucosylase Acceptor Substrate" S. Salamone, C. Guerreiro, E. Cambon, J. M. Hargreaves, N. Tarrat, M. Remaud-Siméon, I. André and L. A. Mulard*, J. Org. Chem. 2015, 80, 11237. Publisher’s PDF

(17) "The gold/ampicillin interface at the atomic scale" N. Tarrat*, M. Benoit, M. Giraud, A. Ponchet and M-J. Casanove, Nanoscale 2015, 7, 14515. Publisher’s PDF

(16) “Screw dislocation in hcp Ti : DFT dislocation excess energies and metastable core structures” N. Tarrat*, M. Benoit*, D. Caillard, L. Ventelon, N. Combe and J. Morillo*, Modelling Simulation Mater. Sci. Eng. 2014, 22, 055016. Publisher’s PDF

(15) “Density Functional Theory investigation of the titanium g-surfaces and stacking faults” M. Benoit*, N. Tarrat and J. Morillo, Modelling Simulation Mater. Sci. Eng. 2013, 21, 015009. Publisher’s PDF

(14) "Adaptive Smith-Waterman Residue Match Seeding for Protein Structural Alignment" C. M. Topham*, M. Rouquier, N. Tarrat and I. André*, Proteins 2013, 81, 1823. Publisher’s PDF

(13) “Dioxaphosphorinane-Constrained Nucleic Acid dinucleotides as tools for structural tuning of nucleic acids” - Review Article D-A. Catana, B-L. Renard, M. Maturano, C. Payrastre, N. Tarrat and J-M. Escudier*, Journal of Nucleic Acids, vol. 2012, Article ID 215876, 17 pages, 2012. doi:10.1155/2012/215876. Publisher’s PDF

(12) “Synthesis and Structural Study of Ribo-Dioxaphosphorinane-Constrained Nucleic Acid Dinucleotides (RIBO-D-CNA)” M. Maturano, D-A. Catana, P. Lavedan, N. Tarrat, N.Saffon, C. Payrastre and J-M. Escudier, Eur. J. Org. Chem, 2012, 721. Publisher’s PDF

(11) “Synthesis of Phostone-Constrained Nucleic Acid (P-CNA) through intramolecular Arbuzov’s reaction” D-A. Catana, M. Maturano, C. Payrastre, P. Lavedan, N. Tarrat and J-M. Escudier*, Eur. J. Org. Chem., 2011, 34, 6857. Publisher’s PDF

(10) a,b-D-CNA featuring canonical and noncanonical a/btorsional angles behaviours within oligonucleotides” A. Boissonnet, C. Dupouy, P. Millard, M.-P. Durrieu, N. Tarrat and J.-M. Escudier*, New J. Chem, 2011, 35, 1528. Publisher’s PDF

(9) “Alkaline Hydrolysis of Phosphate Triesters in Solution: Stepwise or Concerted? A Theoretical Study” N. Tarrat*, J. Molec. Structure, 2010, 941, 56. Publisher’s PDF

(8) “Core structure of screw dislocations in hcp Ti : an ab initio DFT Study” N. Tarrat*, M. Benoit and J. Morillo, Int. J. Mat. Res., 2009, 100, 329. Publisher’s PDF

(7) a,b-D-CNA induced rigidity within oligonucleotide” C. Dupouy, N. Iché-Tarrat, M-P. Durrieu, A. Vigroux and J-M. Escudier*, Org. Biomol. Chem, 2008, 6, 2849. Publisher’s PDF

(6) “Examining the Performance of DFT Methods in Actinide Chemistry: does Core Size Matter for a Pseudopotential?” N. Iché-Tarrat* and C. J. Marsden*, J. Phys. Chem. A, 2008, 112, 7632. Publisher’s PDF

(5) “Theoretical Study of Specific Hydrogen Bonding Effects on the Bridging P-OR Bond Strength of Phosphate Monoester Dianions” N. Iché-Tarrat, J-C. Barthelat and A.Vigroux*, J. Phys. Chem. B, 2008, 112, 3217. Publisher’s PDF

(4) “Linear Uranium Complexes X2UL5 with L=cyanide, isocyanate: A DFT evidence for similarities between Uranyl derivatives (X=O) and Uranocenes (X=Cp)” N. Iché-Tarrat, N. Barros, C.J. Marsden and L. Maron*, Chem. Eur. J., 2008, 14, 2093. Publisher’s PDF

(3) “Theoretical Evaluation of the Substrate-Assisted Catalysis Mechanism for the Hydrolysis of Phosphate Monoester Dianions” N. Iché-Tarrat, M. Ruiz-Lopez, J-C. Barthelat and A. Vigroux, Chem. Eur. J. - Very Important Paper, 2007, 13, 3617. Publisher’s PDF

(2) “Watson-Crick Base-Pairing Properties of Nucleic Acid Analogues with Stereocontrolled a and b Torsion Angles (a,b-D-CNA)” C. Dupouy, N. Iché-Tarrat, M-P. Durrieu, F. Rodriguez, J-M. Escudier and A. Vigroux*, Angew. Chem. Int. Ed., 2006, 45, 3623. Publisher’s PDF

(1) “Theoretical Studies of the Hydroxide-Catalyzed P-O Cleavage Reactions of Neutral Phosphate Triesters and Diesters in Aqueous Solution : Examination of the Changes Induced by H/Me Substitution” N. Iché-Tarrat, J-C. Barthelat, D. Rinaldi and A. Vigroux*, J. Phys. Chem. B, 2005, 109, 22570. Publisher’s PDF


Book Chapters

- "High resolution imaging of glycans by scanning tunneling microscopy (STM) enabled by electrospray ion beam deposition (ES-IBD), RSC book 2022: Glycoprotein analysis, in progress

- "DFTB and hybrid-DFTB schemes : application to metal nanosystems isolated and in environments" M. Rapacioli*, F. Spiegelman and N. Tarrat, RSC book 2021: Multiscale Dynamics Simulations: Nano- and Nano-bio Systems in Complex Environments. Publisher’s PDF

Popularization articles

- "Le monde de demain: la recherche multidisciplinaire, une clé d’avancées majeures dans des domaines inattendus? L’exemple de l’Or à l’échelle du nanomètre" M. Gary-Bobo, K. Fajerwerg, H. Guesmi et N. Tarrat. Publication dans le cadre du Comité Consultatif Régional pour la Recherche et le Développement Technologique (CCRRDT), 2021. PDF on the Occitanie Region Website

- "Modélisation détaillée des molécules et agrégats" M. Rapacioli, N. Tarrat et A. Scemama. Magazine scientifique de l’Université Paul Sabatier - Dossier "La Physique de l’extrême", 2013.