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Prof. Jean-Christophe Charlier
Institute: PCPM LLN
Role in nano2hybrids project: Modeling and theoretical calculations
Homepage: http://www.pcpm.ucl.ac.be/people/people.php?id=1009
Prof. Dr. Jean-Christophe Charlier has a Ph.D. in Applied Physics (Materials Science). Senior Research Associate of the National Fund for Scientific Research (FNRS-Belgium), Dr. Charlier is also in charge of several lectures at the Université Catholique de Louvain (Statistical Physics, Materials Science, Physics of Nanostructures, Computer Simulations, Transport properties in materials). His present research activities are related to theory (research in Solid State Physics) as well as to experiment (Material Science). In particular, Prof. Charlier has an expertise in computer simulations for different properties of materials, using first principles (ab initio) and semi-empirical (tight-binding) techniques. For more than 15 years, the study of the carbon-based materials, especially graphite and nanotubes are part of his Excellence fields. Prof. Charlier authored 90 international peer-reviewed publications (half ot them being related to carbon nanotubes in journals as Science, Nature, PRL, APL, … as well as 10 book chapters). He also contributed to 200 professional meetings (40 as invited).
The research activity at the Unité de Physico-Chimie et de Physique des Matériaux (PCPM) lab of the University of Louvain (UCL) is multifaceted including both experimental and simulation tools in various fields of Materials Science. It is primarily focused on novel solid state phenomena that are determined by small dimensions (at the level of the nanometer) and surfaces and interfaces. The program is inspired by the challenges of “Nanoscience” and “Nanotechnology” and the research at PCPM addresses both fundamental and applied aspects. The results of the research will also provide the necessary information for creating new and improved functional or structural materials in various application areas. PCPM has a recognized expertise in materials modelling and simulation from first-principles (ab initio) calculations to empirical techniques, including molecular dynamics, relying on high performance and parallel computing.
In recent years, our research focused on the chemical functionalization of carbon-based nanomaterials, especially carbon nanotubes, in the development of a new class of materials with enhanced properties. Chemical functionalization of carbon nanotubes is a very important issue in the development of novel materials, notably to improve carbon nanotubes solubility, purification techniques, their adhesion to other materials in composites, absorption ability, catalytic activity, sensitivity to different volatile organic compounds (when carbon nanotubes are used as gas sensors), electrochemical properties of carbon nanotubes used as electrodes in lithium electrochemical cells, etc. Fluorination was shown to be successfully used for the chemical modification of carbon nanotubes and we understood by means of ab initio calculations the functionalisation mechanisms as the atomic level. In addition, interaction of gas molecules (NO2, CO, NH3, …) with different functional groups on pristine and on defective carbon nanotubes was simulated. In particular, the O2 functionalized carbon nanotubes have recently been used to create thick film gas sensors, and in order to evaluate the interaction with NH3 and NO2 gases, the interaction energy between oxygen functionalised defect sites and the gas molecules has been predicted (See Key Publications)
Key Publications:
[1] Electronic transport in carbon nanotubes with random coverage of physisorbed molecules
S. Latil, S. Roche, and J.-C. Charlier
Nano Letters 5, 2216-2219 (2005)
[2] RF-Plasma functionalisation of the carbon nanotube surface: O2, NH3, CF4 treatment
A. Felten, C. Bittencourt, J.J. Pireaux, G. Van Lier, and J.-C. Charlier
Journal of Applied Physics 98, 074308 (2005)
[3] Oxygen functionalisation of MWNT and their use as gas sensitive thick-film layers
R. Ionescu, E.H. Espinosa, E. Sotter, E. Llobet, X. Vilanova, X. Correig, A. Felten,
C. Bittencourt, G. Van Lier, J.-C. Charlier, and J.J. Pireaux
Sensors and Actuators B 113, 36-46 (2006)
[4] Pattern formation on carbon nanotube surfaces
C.P. Ewels, G. Van Lier, J.-C. Charlier, M.I. Heggie, and P.R. Briddon
Physical Review Letters 96, 216103 (2006)
[5] Electronic and transport properties of nanotubes
J.-C. Charlier, X. Blase, and S. Roche
Reviews of Modern Physics 79, 677-732 (2007)
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Prof. Jean-Christophe Charlier |
Jean-Christophe Charlier, Louvain-La-Neuve (Belgium) |
Meet the first of our nanoscientist team, Professor Jean-Christophe Charlier, who works in computer simulation of nanoscale materials, such as carbon nanotubes and metallic nanoparticles. |
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4.30pm, Friday 16th Feb 2007 
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