Dresden 2014 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 55: Focussed Session: Towards a Quantitative Understanding of Complex Adsorption Structures: Surface Science goes Organic I
O 55.2: Vortrag
Mittwoch, 2. April 2014, 16:30–16:45, TRE Phy
Benzene and Its Derivatives Adsorbed on Metal Surfaces: A Bag Full of Surprises — •Wei Liu, Matthias Scheffler, and Alexandre Tkatchenko — Fritz-Haber-Institut der MPG, Berlin, Germany
The study of molecule/metal interfaces is important for fundamental and applied surface science, and the electronic properties of these interfaces can be tuned by controlling their geometries. In this regard, a particular challenge for electronic structure theory is to reliably model the structure and stability of such hybrid interfaces. Here, we demonstrate that our recently developed DFT+vdWsurf method [1] is able to describe 25 systems [e.g., benzene/Au(111), benzene/Pt(111), naphthalene/Pt(111), thiophene/Ag(111), DIP/Ag(111), and PTCDA/Au(111)] with an accuracy of 0.1 Å in adsorption heights and 0.1 eV in binding energies with respect to reliable experimental data. In addition, our DFT+vdWsurf calculations lead to a few peculiar findings: (1) The vdW energy can contribute more to the binding of covalently bonded systems than it does in physisorbed interfaces [2,3]; (2) the binding energies of similar molecules can be identical, despite significantly different adsorption heights; (3) the physically bound (precursor) state for aromatics on Pt(111) can be prominently stabilized and long-lived, making it potentially useful in molecular switches [4].
[1] Ruiz, et al., PRL (2012). [2] Liu, et al., PRB (2012). [3] Liu, et al., NJP (2013). [4] Liu, et al., Nat. Commun. (2013).