title: Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems.
abstract: 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 (≈0.1 Å) with normal incidence x-ray standing wave measurements for the 3, 4, 9, 10-perylene-tetracarboxylic acid dianhydride (C(24)O(6)H(8), PTCDA) molecule on Cu(111), Ag(111), and Au(111) surfaces. Similarly accurate results are obtained for xenon and benzene adsorbed on metal surfaces.
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
authors.forename: Victor G
authors.initials: VG
authors.lastname: Ruiz
authors.forename: Wei
authors.initials: W
authors.lastname: Liu
authors.forename: Egbert
authors.initials: E
authors.lastname: Zojer
authors.forename: Matthias
authors.initials: M
authors.lastname: Scheffler
authors.forename: Alexandre
authors.initials: A
authors.lastname: Tkatchenko