Ab initio Calculation of van der Waals Dispersion Coefficient of Interaction between a Molecule and a Surface.


Michel Rérat


Equipe de Chimie Physique, IPREM UMR5254, Université de Pau et des Pays de l'Adour, FR-64000 Pau (France)

The ab initio determination of the leading long-range term of pairwise additive dispersive interactions, based on the independent analysis of the response properties of the interacting objects, will be considered in the case where these are part of a periodic system.

Applications on the adsorption of molecule (A) on slab [1] and nanotube [2] (B) will be presented, and comparison with CRYSCOR results for the whole system (A+B) in the dissociative part of the potential energy will be given.


[1] M. Halo et al., Phys. Chem. Phys., 13 (2011) 4434

[2] D. Ehinon, thesis at the Université de Pau- France, 2010; Int. J. Quant. Chem., 111 (2011) 797