UCL Promotors : Jean-Christophe Charlier
UCL Collaborators : Gian-Marco Rignanese, Andrés Botello-Méndez, Xavier Declerck, Nicolas Leconte, Aurélien Lherbier.
External Collaborations : M. Terrones (PennState University, USA), V. Meunier (Rensselear Polytechnic Institute, USA), H. Terrones (Mexico), P.M. Ajayan (Rice University, USA), M.S. Dresselhaus (MIT, USA), X. Blase (Institut Néel, Grenoble, FR), S. Roche & P. Ordejon (Catalan Institute of Nanotechnology, Barcelona, SP), Ph. Lambin (FUNDP, Namur, BE), A. De Vita (King’s College London, UK), R. Car (Princeton University, USA), F. Banhart (Université de Strasbourg, France).
Funding : FNRS - Research Project, Graphene Flagship, ARC - Graphene Stresstronics.
The aim of the present research project consists in understanding the formation and predicting the fundamental properties of carbon -based nanostructured materials (fullerenes, carbon nanotubes, peapods, graphene, nanoribbons, carbynes…) using advanced numerical techniques. Our numerical simulations are based on the ab initio description (DFT formalism) of the electronic, structural, dynamical, optical and magnetic properties of these carbon nanostructures. One of the goal of this research project consists in bringing together theoretical knowledge in the field of modeling and experiments performed by leading scientists active in the synthesis and the characterization of carbon nanostructures. 
More specifically, the major research topics are :
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Electronic structure approaches for modeling the electronic, structural, dynamical, optical and magnetic properties of carbon nanostructures;
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Prediction of new stable atomic architectures and development of new carbon-based nanostructured materials with interesting properties;
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Modeling microscopic growth mechanisms using quantum molecular dynamics;
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Theoretical investigations of « real » nanostructures (e.g. the presence of defects, the effect of doping and chemical functionalization on the intrinsic properties of the pristine nanostructures, …);
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Simulation of carbon nanostructures in realistic environments (e.g. the presence of a substrate, metallic contacts,under stress, …);
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Prediction of specific signatures of carbon nanostructures that can be observed experimentally (STM images, Raman spectra, EELS spectra, optical spectra,…);
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Advances in modeling and high-performance computing techniques applied to low-dimensional carbon nanostructures.
- Room temperature Peierls distortion in small diameter nanotubes
D. Connétable, G.-M. Rignanese, J.-C. Charlier, and X. Blase
Physical Review Letters 94, 015503 (2005) - 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) - Catalytically-assisted tip growth mechanism for single-wall carbon nanotubes
J.-C. Charlier, H. Amara, and Ph. Lambin
ACS Nano 1, 202-207 (2007) - Hypothetical three-dimensional all-sp2 carbon phase
G.-M. Rignanese and J.-C. Charlier
Physical Review B 78, 125415 (2008) - Defective carbon nanotubes for single-molecule sensing
Z. Zanolli and J.-C. Charlier
Physical Review B 80, 155447 (2009) - Graphene and graphite nanoribbons : morphology, properties, synthesis, defects and applications
M. Terrones, et al., Nanotoday 5, 351-372 (2010) - One-dimensional extended lines of divacancy-defects in graphene
A.R. Botello-Méndez, X. Declerck, M. Terrones, H. Terrones, and J.-C. Charlier
Nanoscale, in press (2011)