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Phys Rev Lett. 2007 Oct 26;99(17):176401. Epub 2007 Oct 26.

Importance of van der Waals interaction for organic molecule-metal junctions: adsorption of thiophene on Cu(110) as a prototype.

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1
Chair of Atomistic Modelling and Design of Materials, University of Leoben, Franz-Josef-Strasse 18, A-8700 Leoben, Austria. priya.sony@mu-leoben.at

Abstract

We report ab initio calculations for the interface energetics of a weakly adsorbed organic molecule on a metal surface, which serves as a model interface relevant for organic electronics. The studied thiophene ring is found to be physisorbed on the Cu(110) surface with an adsorption energy of -0.50 eV. Nonlocal correlations, i.e., van der Waals interactions, are solely responsible for the binding in this weakly interacting system, and the choice of the proper exchange-correlation function is crucially important. The adsorption of thiophene lowers the metal work function due to the formation of surface dipoles while no sizable charge transfer is found.

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