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Interaction and Reactions of Atoms at Graphenic Surfaces
Friday, June 18, 12h00, IFAE: DOMINIQUE TEILLET-BILLY, Institut de Sciences Moléculaires d'Orsay CNRS et Université Paris-Sud
A presentation will be given on theoretical results concerning the adsorption of atoms onto carbonaceous surfaces of the graphenic type and molecule formation by atoms recombination at such surfaces. The focus will be mainly on H atoms but other atoms (O, C) will also be considered. The studies are based on DFT electronic structure descriptions of the interacting species and on dynamics calculations of the recombination reactions by quantal wavepacket and quasi-classical molecular dynamics techniques.
