Berlin 2012 – scientific programme
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O: Fachverband Oberflächenphysik
O 58: Poster Session III (Solid/liquid interfaces; Metals; Semiconductors; Oxides and insulators)
O 58.35: Poster
Wednesday, March 28, 2012, 18:15–21:45, Poster B
STM Signatures of C60 and C58 on Au(111) Surfaces: a DFT Study — •Melanie Stendel1,2, Alexej Bagrets2, Christian Seiler1,2, and Ferdinand Evers1,2 — 1Institut für Theorie der Kondensierten Materie, Karlsruhe Institute of Technology (KIT), 76131 Karlsruhe, Germany — 2Institut für Nanotechnologie, Karlsruhe Institute of Technology (KIT), 76344 Karlsruhe, Germany
Recent STM-experiments [1] have measured the surface topography of C60 molecules and two isomers of C58 adsorbed on a Au(111) surface. This topography exhibits a pronounced variation for the C60-fullerene and the C58 derivates, which highlights the significantly different electronic structure of the underlying species. Hence, the functionality of a putative fullerene-based thin film technology would be very sensitive to the use of the constituting molecule, C60, C58 and others.
Here, we present a systematic study of the possible adsorption geometries of C60 and C58 on Au(111) within the density functional theory (DFT). Further, we calculate a map of the local density of states in the tip-plane above the molecule for each geometry. Based on this map a qualitative comparison with experimentally determined topographies will be given.
[1] AG Kappes and AG Wulfhekel, Karlsruhe Institute of Technology (KIT), 76131 Karlsruhe, Germany, measurements to be published.