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Chimie des Matériaux Inorganiques (DCMI) Equipes de recherches du DCMI Modélisation à l’échelle atomique

Modélisation à l’échelle atomique

Atomic-scale modeling in the area of material science is intended to provide a fundamental understanding of the mechanisms underlying structural organization in condensed matter systems, with a particular focus to structural, electronic, dynamical and (whatever applicable) magnetic properties. For a given system, the keyword “atomic’ underscores the possibility of describing the behavior of the atomic degrees of freedom kept together by bonding forces and their evolution. This can take place either in the search of optimal structural arrangements, corresponding to local minima on the potential energy surface, or as a function of temperature on a time-oriented trajectory exploring a meaningful portion of the phase space of a given system. As a revealing example of material science institute at the forefront of international research, the IPCMS of Strasbourg has nurtured and favored the creation and the development of an atomic scale modeling team, currently lead by Carlo Massobrio and Mauro Boero, both research directors of CNRS. This team has established solid links with a number of sub-branches of the material science community (as such nanoscience, nanochemistry, surface science, solid state chemistry, disordered matter, biochemistry) both on the international and national scene and within IPCMS. The activities of the team aim at two main goals. The first is to complement experimental observations requiring accurate information on the structural topology and the related physico-chemical quantities. The second is to achieve a predictive power on the microscopic mechanisms at the origin of macroscopic measurable properties. This can be obtained by explicitly following the mechanisms (diffusion paths, chemical reactions, phase transformation patterns) that characterize a material under the action of external stimuli (such as temperature and pressure to mention the most accessible ones).

The team works within the framework of density functional theory (DFT) by exploiting the idea of first-principles molecular dynamics (FPMD). In short, the method consists in the self-consistent solution of the equations of motions for the atomic degrees of freedom and the associated electronic orbitals, to which a fictitious dynamical character has been assigned. The DFT-FPMD method is widely employed in computational material science and applied by the ASM team of IPCMS-ASM since the arrival of C. Massobrio at the IPCMS institute (1996). Ever since that time, more than 100 papers containing  DFT-FPMD methodological  advances and/or application have been issued by the team, thereby conferring to these research line the role of top priority within the present and future projects of IPCMS.

Photo d'équipe - Modélisation

Activités de recherche

  • Chemistry-Biology Interface

    Chemistry-Biology Interface

  • Molecular structures as building blocks for nanoelectronics

    Molecular structures as building blocks for nanoelectronics

  • Structural and magnetic properties of layered organic-inorganic materials

    Structural and magnetic properties of layered organic-inorganic materials

  • Understanding disordered systems at the atomic scale

    Understanding disordered systems at the atomic scale

Le personnel

Chercheurs et Enseignants :

Mauro BOERO

Photo de M. Mauro BOERO
Directeur de recherche (DR2) – CNRSIPCMS – Département de Chimie et des Matériaux Inorganiques (DCMI) 23 Rue du Loess Bureau : 2026 Strasbourg 67034 work Téléphone: (33) 3 88 10 71 42workFax: (33) 3 88 10 72 49workfax Courriel: INTERNET Site internet: page personnelle

Carlo MASSOBRIO

Photo de M. Carlo MASSOBRIO
Directeur de recherche (DR1) – CNRSIPCMS – Département de Chimie et des Matériaux Inorganiques (DCMI) 23 Rue du Loess Bureau : 2110 Strasbourg 67034 work Téléphone: (33) 3 88 10 70 40workFax: (33) 3 88 10 72 49workfax Courriel: INTERNET Site internet: page personnelle

Guido ORI

Photo de M. Guido ORI
Chargé de recherches (CR2)IPCMS – Département de Chimie et des Matériaux Inorganiques (DCMI) 23 rue du Loess BP 43 Bureau : 2004 Strasbourg 67034 work Téléphone: +33 (0)3 88 10 71 43workFax: +33 (0)3 88 10 72 49workfax Courriel: INTERNET Site internet: page personnelle

 

 

Thésards et Post-doctorants :

Iréné AMIEHE ESSOMBA

No Photo Available
Doctorant IPCMS – Département de Chimie et des Matériaux Inorganiques (DCMI) 23 rue du Loess BP 43 Bureau : 2004 Strasbourg 67034 work Téléphone: (33) 3 88 10 71 43work Courriel: INTERNET

Mohammed GUERBOUB

Photo de M. Mohammed GUERBOUB
DoctorantIPCMS – Département de Chimie et des Matériaux Inorganiques (DCMI) 23 rue du Loess BP 43 Bureau : 2014 Strasbourg 67034 work Téléphone: +33 (0)3 88 10 71 34work Courriel: INTERNET

Kana ISHISONE

Photo de Mme Kana ISHISONE
DoctoranteIPCMS – Département de Chimie et des Matériaux Inorganiques (DCMI) 23 rue du Loess BP 43 Bureau : 2110 Strasbourg 67034 work Téléphone: +(33) 3 88 10 70 40work Courriel: INTERNET

Publications 2018 –

2019

[1] K. Koizumi, K. Nobusada, et M. Boero, « Hydrogen storage mechanism and diffusion in metal-organic frameworks », Physical Chemistry Chemical Physics, vol. 21, no 15, p. 7756‑7764, 2019, doi:10.1039/c8cp07467d.

[2] R. Tuerhong, M. Boero, et J.-P. Bucher, « Molecular attachment to a microscope tip: inelastic tunneling, Kondo screening, and thermopower », Beilstein Journal of Nanotechnology, vol. 10, p. 1243‑1250, 2019, doi:10.3762/bjnano.10.124.

[3] H. Yoshida, K. Koizumi, M. Boero, M. Ehara, S. Misumi, A. Matsumoto, Y. Kuzuhara, T. Sato, J. Ohyama, et M. Machida, « High Turnover Frequency CO-NO Reactions over Rh Overlayer Catalysts: A Comparative Study Using Rh Nanoparticles », Journal of Physical Chemistry C, vol. 123, nᵒ 10, p. 6080‑6089, 2019, doi:10.1021/acs.jpcc.9b00383.

2018

[1] W. Cai, L. Abella, J. Zhuang, X. Zhang, L. Feng, Y. Wang, R. Morales-Martinez, R. Esper, M. Boero, A. Metta-Magana, A. Rodriguez-Fortea, J. M. Poblet, L. Echegoyen, et N. Chen, « Synthesis and Characterization of Non-Isolated-Pentagon-Rule Actinide Endohedral Metallofullerenes U@C-1(17418)-C-76, U@C-1(28324)-C-80, and Th@C-1(28324)-C-80: Low-Symmetry Cage Selection Directed by a Tetravalent Ion », Journal of the American Chemical Society, vol. 140, no 51, p. 18039‑18050, 2018, doi:10.1021/jacs.8b10435.
[2] Z. Chaker, A. Bouzid, B. Coasne, C. Massobrio, M. Boero, et G. Ori, « The structure and dipolar properties of CO2 adsorbed in a porous glassy chalcogel: Insights from first-principles molecular dynamics », Journal of Non-Crystalline Solids, vol. 498, p. 288‑293, 2018, doi:10.1016/j.jnoncrysol.2018.06.031.
[3] Z. Chaker, G. Ori, M. Boero, C. Massobrio, E. Furet, et A. Bouzid, « First-principles study of the atomic structure of glassy Ga10Ge15Te75 », Journal of Non-Crystalline Solids, vol. 498, p. 338‑344, 2018, doi:10.1016/j.jnonaysol.2018.03.039.
[4] Z. Chaker, G. Ori, C. Tugène, S. Le Roux, M. Boero, C. Massobrio, E. Martin, et A. Bouzid, « The role of dispersion forces on the atomic structure of glassy chalcogenides: The case of GeSe4 and GeS4 », Journal of Non-Crystalline Solids, vol. 499, p. 167‑172, 2018, doi:10.1016/j.jnoncrysol.2018.07.012.
[5] V. Iannuccelli, E. Maretti, A. Bellini, D. Malferrari, G. Ori, M. Montorsi, M. Bondi, E. Truzzi, et E. Leo, « Organo-modified bentonite for gentamicin topical application: Interlayer structure and in vivo skin permeation », Applied Clay Science, vol. 158, p. 158‑168, 2018, doi:10.1016/j.clay.2018.03.029.
[6] K. Koizumi, H. Yoshida, M. Boero, K. Tamai, S. Hosokawa, T. Tanaka, K. Nobusada, et M. Machida, « A detailed insight into the catalytic reduction of NO operated by Cr-Cu nanostructures embedded in a CeO2 surface », Physical Chemistry Chemical Physics, vol. 20, no 40, p. 25592‑25601, 2018, doi:10.1039/c8cp04314k.
[7] A. Kromik, E. V. Levchenko, C. Massobrio, et A. V. Evteev, « Diffusion in Ni–Zr Melts: Insights from Statistical Mechanics and Atomistic Modeling », Advanced Theory and Simulations, vol. 1, no 12, p. 1800109, 2018, doi:10.1002/adts.201800109.
[8] E. Martin, P. L. Palla, F. Cleri, A. Bouzid, G. Ori, S. Le Roux, M. Boero, et C. Massobrio, « On the occurrence of size effects in the calculation of thermal conductivity by first-principles molecular dynamics: The case of glassy GeTe4 », Journal of Non-Crystalline Solids, vol. 498, p. 190‑193, 2018, doi:10.1016/j.jnoncrysol.2018.05.014.
[9] C. Massobrio, E. Martin, Z. Chaker, M. Boero, A. Bouzid, S. Le Roux, et G. Ori, « Sensitivity to Dispersion Forces in First-Principles Modeling of Disordered Chalcogenides », Frontiers in Materials, vol. 5, 2018, doi:10.3389/fmats.2018.00078.
[10] B. Ozdamar, A. Bouzid, G. Ori, C. Massobrio, et M. Boero, « First-Principles Study of Dissociation Processes for the Synthesis of Fe and Co Oxide Nanoparticles », Journal of Chemical Theory and Computation, vol. 14, no 1, p. 225‑235, 2018, doi:10.1021/acs.jctc.7b00869

Publications 2011-2017

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