[en] The electronic properties and the function of hybrid inorganic-organic systems (HIOS) are intimately linked to their interface geometry. Here we show that the inclusion of the many-body collective response of the substrate electrons inside the inorganic bulk enables us to reliably predict the HIOS geometries and energies. This is achieved by the combination of dispersion-corrected density-functional theory (the DFT+ van der Waals approach) [Phys. Rev. Lett. 102, 073005 (2009)], with the Lifshitz-Zaremba-Kohn theory for the nonlocal Coulomb screening within the bulk. Our method yields geometries in remarkable agreement (approximate to 0.1 angstrom) with normal incidence x-ray standing wave measurements for the 3, 4, 9, 10-perylene-tetracarboxylic acid dianhydride (C24O6H8, PTCDA) molecule on Cu(111), Ag(111), and Au(111) surfaces. Similarly accurate results are obtained for xenon and benzene adsorbed on metal surfaces.
Disciplines :
Physique
Auteur, co-auteur :
Ruiz, Victor G.; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany
Liu, Wei; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany
Zojer, Egbert; Institute of Solid State Physics, Graz University of Technology, Petersgasse 16, A-8010 Graz, Austria
Scheffler, Matthias; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany
TKATCHENKO, Alexandre ; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6,14195, Berlin, Germany
Co-auteurs externes :
yes
Titre :
Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems
Date de publication/diffusion :
2012
Titre du périodique :
PHYSICAL REVIEW LETTERS
ISSN :
0031-9007
Maison d'édition :
AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, Inconnu/non spécifié
