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Regensburg 2010 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 43: Graphene I

O 43.6: Vortrag

Mittwoch, 24. März 2010, 11:45–12:00, H31

Adsorption of water on graphene from first principles — •Elena Voloshina1, Krzysztof Rosciszewski2,3, and Beate Paulus11Physikalische und Theoretische Chemie, Freie Universität Berlin, 14195 Berlin, Germany — 2Max-Planck-Institut für Physik komplexer Systeme, 01187 Dresden, Germany — 3Institute of Physics, Jagiellonian University, 30059 Krakow, Poland

Although current density functionals are able to describe quantitatively different systems at much lower computational cost than other first principles methods, they fail to do so for the consideration of van der Waals (vdW) interactions. The problem of restoring the vdW interactions in DFT methods has been addressed by a number of authors. However, all these works are based on approximations leaving the main lack of systematic improvability within the DFT framework. Furthermore, even in the case of investigation of similar systems under similar conditions DFT can predict quite different results, e.g., as in the case of adsorption of H2O on graphene [1]. Therefore ab initio wavefunction-based correlation methods are desirable. A possibility to apply them to extended systems is to use the so-called local correlation methods, e.g. method of increments [2]. Recently this method has been extended to the description of interaction between molecules and surface (see e.g. [3]). Here we present the results for the adsorption of H2O on a graphene layer using a CCSD(T) correlation treatment.

[1] D. W. Boukhvalov and M. I. Katsnelson, J. Phys.: Condens. Matter 21, 344205 (2009). [2] H. Stoll, J. Chem. Phys. 97, 8449 (1992). [3] B. Paulus and K. Rosciszewski, Int. J. Quant. Chem. 109, 3055 (2009).



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