Details

Autor(en) / Beteiligte

• Sony, Priya
• Puschnig, Peter
• Nabok, Dmitrii
• Ambrosch-Draxl, Claudia

Titel

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

Ist Teil von

• Physical review letters, 2007-10, Vol.99 (17), p.176401-176401, Article 176401

Ort / Verlag

United States

Erscheinungsjahr

2007

Quelle

PROLA

Beschreibungen/Notizen

• 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.