Dresden 2011 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 8: Oxides and insulators: Adsorption I
O 8.1: Vortrag
Montag, 14. März 2011, 11:15–11:30, WIL C307
Ab initio calculations on the interaction of CO with C60 — •Jan Mitschker and Thorsten Klüner — Carl von Ossietzky Universität Oldenburg, PO Box 2503, 26111 Oldenburg, Germany
The outstanding properties of C60-Fullerenes aroused high interest ever since this class of molecules has been discovered. In spite of the large number of atoms they are only composed of one element and are a new modification of carbon. They form molecular systems but are of well-defined shape and large size.
Our group is interested in elementary processes on surfaces, especially the dynamics of excited states. So far adsorption and photodesorption of small molecules on metal-oxide surfaces have been investigated. Photodesorption can be considered as a prototyp of non-adiabatic surface reactions.
In this study we use first-principle methods to characterize the interaction of CO with a single C60-molecule. In contrast to metal-oxides C60 is a completely covalent system. Therefore, the interaction is very weak, making correlation methods and BSSE-correction necessary. Experimentally an adsorption energy of 8 kJ/mol has been estimated.[1] On MP2-level using a cc-pVTZ basis set an energy of 8.5 kJ/mol for the adsorption on top of a hexagon was found. Due to the large basis set (1860 basis functions) excited state calculations necessary for the theoretical modelling of photodesorption are very demanding. In order to encounter this challenge, we propose different computational strategies and report first results.
[1] M. Folman et al., Langmuir 13 (1997) 1118–1122.