Regensburg 2013 – scientific programme
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O: Fachverband Oberflächenphysik
O 18: Organic/bio Molecules on Metal Surfaces II
O 18.7: Talk
Monday, March 11, 2013, 17:30–17:45, H38
Single-atom substitution to control the nature of bonding of olympicene on Cu(111) — •Wei Liu1, Bruno Schuler2, Nikolaj Moll2, Leo Gross2, and Alexandre Tkatchenko1 — 1Fritz-Haber-Institut der MPG, Berlin, Germany — 2IBM Research – Zurich, 8803 Rüschlikon, Switzerland
The olympicene molecule, consisting of 5 aromatic rings, has been recently synthesized and visualized by atomic force microscopy (AFM) on the Cu(111) surface [1]. Here we show that the substitution of a single atom in the olympicene molecule switches the nature of adsorption from physisorption (olympicene @ Cu), to an intermediate state (olympicene-derived ketone @ Cu), then to strong chemisorption (olympicene radical @ Cu). First-principles calculations using the PBE+vdWsurf method (density-functional theory with screened van der Waals (vdW) interactions [2]), allow us to achieve insights into the stability and electronic structure of complex organic/metal interfaces, and lead to quantitative agreement with atomic force spectroscopy.
[1] http://www-03.ibm.com/press/uk/en/pressrelease/37869.wss.
[2] V. Ruiz et al., PRL 108, 146103 (2012).