Multi-scale numerical simulations

Scientific objectives

  • Microscopic interpretation of experimental observations
  • In-silico” materials characterization
  • Numerical prediction of materials properties


Assistant professor

Marie-Christine HANF
Assistant professor

Distinguished professor

Philippe SONNET

Assistant professor

Research fields

2D crystals (silicene, germanene…) : electronic structure and functionalization

R. Stephan, M.-C. Hanf, Ph. Sonnet*

*Contact :

Our studies are devoted to the structural and electronic properties of supported silicene and germanene, particularly of their interface with a substrate. The aim is the electronic 2D crystal decoupling from the support, for an analysis of its intrinsic properties. We also performed the first chemisorption (cycloaddition) studies on supported silicene for organic molecules of various sizes.

Publications :

R. Stephan, M.-C. Hanf, P. Sonnet J. Phys Cond. Mat., 27, 015002 (2015) DOI :10.1088/0953-8984/27/1/015002
M. Derivaz, D. Dentel, R. Stephan, M.-C. Hanf, A. Mehdaoui, P. Sonnet, C. Pirri Nano Lett., 15(4), 2510-2516 (2015) DOI :10.1021/acs.nanolett.5b00085
R. Stephan, M.-C. Hanf, Ph. Sonnet Phys. Chem. Chem. Phys.  17, 14495 (2015) DOI :10.1039/C5CP00613A
R. Stephan, M.-C. Hanf, P. Sonnet J. Chem. Phys., 143, 154706 (2015) DOI :10.1063/1.4933369
R. Stephan, M.C. Hanf, M. Derivaz, D. Dentel, M.C. Asensio, J. Avila, A. Mehdaoui, P. Sonnet, C. Pirri J. Phys. Chem. C 120 (3), 1580-1585 (2016) DOI :10.1021/acs.jpcc.5b10307
A. Marjaoui, R. Stephan, M.C. Hanf, M. Diani, P. Sonnet Phys. Chem. Chem. Phys., 18 , 15667-15672 (2016) DOI :10.1039/C6CP01906D
A. Marjaoui, R. Stephan, M.C. Hanf, M. Diani, P. Sonnet J. Chem. Phys., 147, 044705 (2017) DOI :10.1063/1.4995438
R. Stephan, M. Derivaz, M.C. Hanf, D. Dentel, N. Massara, A. Mehdaoui, Ph. Sonnet, C. Pirri J. Phys. Chem. Lett. , 8 (18), 4587-4593 (2017) DOI :10.1021/acs.jpclett.7b02137

Vectorization targeted molecules on graphene anf graphene flakes

L. Stauffer, Ph. Sonnet*

*Contact :

Simulations of a graphene flake used as a nanovector for a phototherapeutic molecule have been carried out. Thanks to quantum and classical calculations, we have shown that a photosensitive molecule associated to a graphene flake remains localized close to cell membranes for a longer time than for isolated molecules.

Publications :

E. Duverger, F. Picaud, L. Stauffer, Ph. Sonnet Accepted in ACS Appl. Mater. Interfaces (2017)
DOI : 10.1021/acsami.7b09054

Microporous materials (zeolites, carbon replica, MOFs) : stability studies and  modelling of adsorption properties


I.Déroche*, R.Stephan, M.-C.Hanf, Ph.Sonnet

* Contact :

Within this theme we investigate the stability of new microporous materials, as well as the modelling of properties such as molecule adsorption, but also their diffusion inside these materials. Thus, thanks to judiciously combined quantum and classical methods, we studied how the Na+ charge compensating cations influence the adsorption properties of bis-chlorinated aromatics in faujasite-type zeolites.

Reprinted from Microporous and Mesoporous Materials, Volume 251, J.Randrianandraina, I.Deroche, R.Stephan, M.-C.Hanf, Ph.Sonnet, Bis-chlorinated aromatics adsorption in Faujasites investigated by molecular simulation-influence of Na+ cation Pages 1387-1811 Copyright (2017) with permission from Elsevier. DOI : 10.1016/j.micromeso.2017.05.046

Publications :

J. Randrianandraina, I. Deroche, R. Stephan, M.-C. Hanf and Ph. Sonnet Microporous and Mesoporous Materials , 251, 83-93 (2017) DOI : 10.1016/j.micromeso.2017.05.046
J. Randrianandraina, I. Deroche, L. Bullot, R. Stephan, M.-C. Hanf, G.Chaplais, T.J. Daou, A. Simon-Masseron, J.Patarin and Ph. Sonnet J. Phys. Chem. C 122, 12731−12741 (2018) DOI : 10.1021/acs.jpcc.8b02115

Atomic quantum dots on hydrogenated Si(001)

L. Stauffer, Ph. Sonnet*

*Contact :

The study and control of the properties of atomic quantum dots, such as dangling bonds on a Si(001)-type hydrogenated surface, have been carried out in collaboration with low temperature STM experts. The dangling bonds properties enable investigation of the various nanometer scale processes, namely atomic interrupters, electrical charge storage…

Publications :

M. Yengui, E. Duverger, Ph. Sonnet and D. Riedel, Nature Communication 8, 2211 (2017) DOI : 10.1038/s41467-017-02377-4

A. Bellec, L. Chaput, G. Dujardin, D. Riedel, L. Stauffer  and Ph. Sonnet, Phys. Rev. B 88, 241406 (2013)   DOI : 10.1103/PhysRevB.88.241406

A. Bellec, D. Riedel, G. Dujardin, O. Bodrioua, L. Chaput, L. Stauffer et Ph. Sonnet, Phys. Rev. Lett. 105, 048302 (2010) DOI : 10.1103/PhysRevLett.105.048302

A. Bellec, D. Riedel, G. Dujardin, O. Bodrioua, L. Chaput, L. Stauffer et Ph. Sonnet, Phys. Rev. B 80, 245434 (2009) 80, 245434  (2009)  DOI : 10.1103/PhysRevB.80.245434

Large size molecule adsorption on a wide gap semiconductor (SiC)

L. Stauffer, Ph. Sonnet*

*Contact :

Using DFT, we investigate the adsorption of a single large size molecule on silicon carbide, such as SiC(0001)3X3, in collaboration with STM specialist experimenters. We have shown that a large size molecule can be adsorbed on SiC via a cycloaddition reaction. A paradox has been evidenced by these works : even if the molecule is chemisorbed on the surface, the former remains partly electronically decoupled from the substrate.

Publications :

Ph. Sonnet, L. Stauffer, M. Gille, D. Bléger, S. Hecht, C. Cejas, G. Dujardin and A.J. Mayne, ChemPhysChem 17, 3900 (2016) 17, 3900 (2016)   DOI : 10.1002/cphc.201600764

T. Ovramenko, F. Spillebout, F.C. Bocquet, A.J. Mayne, G. Dujardin, Ph. Sonnet, L. Stauffer, J.-M. Themlin, Phys. Rev. B  87, 155421 (2013) DOI : 10.1103/PhysRevB.87.155421

H. Yang, O. Boudrioua, A. Mayne, G. Comtet, G. Dujardin, Y. Kuk, Ph. Sonnet, L. Stauffer, S. Nagarajan, A. Gourdon, Phys. Chem. Chem. Phys. 14 , 1700 (2012) DOI : 10.1039/C2CP23104B

O. Boudrioua, H. Yang, Ph. Sonnet, L. Stauffer, A. Mayne, G. Comtet, G. Dujardin, Y. Kuk, S. Nagarajan, A. Gourdon, E. Duverger, Phys. Rev. B 85, 035423 (2012) ,035423 (2012) DOI : 10.1103/PhysRevB.85.035423

G. Baffou, A.J. Mayne, G. Comtet, G. Dujardin, L. Stauffer and  Ph. SonnetJ. Am. Chem. Soc. 131, 3210 (2009) DOI : 10.1021/ja806002k

G. Baffou, A. Mayne, G. Comtet, G. Dujardin, Ph. Sonnet, L. StaufferAppl.  Phys. Lett. 91, 073101 (2007) DOI : 10.1063/1.2769761

Molecules on a silicon-based surface : from single molecule interaction to molecular network organization

M.-C. Hanf, R.Stephan, Ph. Sonnet*

*Contact :

Within this theme we are interested in the interaction of a single molecule with a silicon-based substrate, but also in the formation of a 2D self-organised molecular layer. Aiming to realize 3D supramolecular networks, we have shown, using quantum calculations, that C60 molecules can be used to link two self-organised molecular layers.

Publications :

K. Boukari, E. Duverger, R. Stephan, M.-C. Hanf, Ph. Sonnet Phys. Chem. Chem. Phys. 16, 14722 (2014) DOI :10.1039/C4CP01677G
K. Boukari, E. Duverger, M.-C. Hanf, R. Stephan, P. Sonnet Chem. Phys. Lett, 615, 117-123 (2014) DOI :10.1016/j.cplett.2014.10.005
H. Labidi, Ph. Sonnet, D. Riedel, J. Phys. Chem C 117, 13663 (2013) DOI :10.1021/jp4025014
D. Riedel, ML Bocquet, H. Lesnard, M. Lastapis, N.Lorente, Ph. Sonnet and G. Dujardin J. Am. Chem. Soc 131, 7344-7352 (2009) DOI :10.1021/ja8101133
D. Riedel, M. Cranney, M. Martin, R. Guillory, G. Dujardin, M. Dubois et Ph. Sonnet J. Am. Chem. Soc 131, 5414-5423 (2009)  DOI10.1021/ja807498v

Specific facilities


In the Institute we have  the use of a calculation cluster (50 nodes). The calculations are mainly performed in regional (Centre de Calcul de Haute Performance de Strasbourg) and national (Institut du Développement et des Ressources en Informatique Scientifique) supercomputer facilities.

Main collaborators


Institut des Sciences Moléculaires d’Orsay (France)

Institut FEMTO-ST (Montbéliard, France)

Laboratoire de Nanomédecine, Imagerie et Thérapeutiques (Besançon, France)

Institut Matériaux Microélectronique Nanosciences de Provence (Marseille, France)

CEMES (Toulouse, France)

Laboratoire des matériaux et valorisation des ressources  de l’Université Abdelmalek ESSAADI (Tanger, Morocco)