Berlin 2012 – scientific programme
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O: Fachverband Oberflächenphysik
O 29: Metal substrates: Adsorption of organic / bio molecules II
O 29.8: Talk
Tuesday, March 27, 2012, 12:15–12:30, MA 043
Semi-empirical versus ab-initio non-local correlation effects: Thiophene adsorbed on Cu(111) — •Martin Callsen, Nicolae Atodiresei, Vasile Caciuc, and Stefan Blügel — Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich and JARA, 52425 Jülich, Germany
The adsorption mechanism of single thiophene (C4H4S), 4-thiophene (C16H10S4) and their dimers on the Cu(111) surface has been studied within the framework of density functional theory (DFT). The importance of the long-range dispersion interaction on the molecule-surface adsorption geometry and the corresponding binding energy was investigated by using a first-principles approach [1] implemented in the JuNoLo code [2] which was recently updated with the scheme developed by Román-Pérez and Soler [3,4] as well as semi-empirical methods [5,6]. Interestingly, the physisorption character of the thiophene bonding on Cu(111) suggested by the DFT calculations is changed to weak chemisorption even for the DFT ground-state geometry when a non-local correlation energy functional [1] is used.
[1] M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004)
[2] P. Lazić et al., Comput. Phys. Commun. 181, 371 (2010)
[3] G. Román-Pérez, J. M. Soler, Phys. Rev. Lett. 103, 096102 (2009)
[4] M. Callsen, V. Caciuc, N. Atodiresei, S. Blügel to be published.
[5] S. Grimme, J. Comput. Chem. 27, 1787 (2006)
[6] S. Grimme et al., J. Chem. Phys. 132, 154104 (2010)