Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 27: Graphene II
O 27.10: Vortrag
Dienstag, 27. März 2012, 12:45–13:00, MA 041
Ab initio and semi-empirical van der Waals study of graphene-boron nitride interaction at a molecular scale — •Vasile Caciuc, Nicolae Atodiresei, Martin Callsen, and Stefan Blügel — Peter Grünberg Institut & Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany
In the present contribution we report on a theoretical study aimed to investigate the role of the London dispersion effects on the adsorption of a single benzene (C6H6), triazine (C3N3H3) and borazine (B3N3H6) molecule on a freestanding graphene and a single BN sheet. To determine the proper ground-state adsorption geometry, the van der Waals interactions were included in our density functional theory (DFT) calculations by using a semi-empirical [1] and an ab initio [2] approach, the latter as implemented in our JuNoLo code [3] recently updated [4] using the scheme proposed by Román-Pérez and Soler [5]. The importance of the non-local vs. semi-local correlations on the adsorption energy is also discussed.
[1] S. Grimme, J. Comput. Chem. 27, 1787 (2006).
[2] M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004).
[3] P. Lazić et al., Comp. Phys. Commun. 181, 371 (2010).
[4] M. Callsen, N. Atodiresei, V. Caciuc, and S. Blügel, to be published.
[5] G. Román-Pérez and J. M. Soler, Phys. Rev. Lett. 103, 096102 (2009).