Adsorption geometry and interface states: Relaxed and compressed phases of NTCDA/Ag(111)

P. Jakob, N. L. Zaitsev, A. Namgalies, R. Tonner, I. A. Nechaev, F. S. Tautz, U. Höfer, and D. Sánchez-Portal
Phys. Rev. B 94, 125436 – Published 26 September 2016

Abstract

The theoretical modeling of metal-organic interfaces represents a formidable challenge, especially considering the delicate balance of various interaction mechanisms and the large size of the involved molecular species. In the present study, the energies of interface states, which are known to display a high sensitivity to the adsorption geometry and electronic structure of the deposited molecular species, have been used to test the suitability and reliability of current theoretical approaches. Two well-ordered overlayer structures (relaxed and compressed monolayers) of 1,4,5,8-naphthalene-tetracarboxylic acid dianhydride (NTCDA) on Ag(111) have been investigated using two-photon photoemission to derive precise interface-state energies for these closely related systems. The experimental values are reproduced by our density-functional theory (DFT) calculations with two approaches to treat dispersion interactions (semi-empirical correction DFT-D3 and parametrized functional optB88) and basis set approaches (localized numerical atomic orbitals, plane waves) with remarkable accuracy. Our results underline the trustworthiness and some of the limitations of current DFT-based methods regarding the description of geometric and electronic properties of metal-organic interfaces.

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  • Received 21 July 2016

DOI:https://doi.org/10.1103/PhysRevB.94.125436

©2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

P. Jakob1,*, N. L. Zaitsev2,†, A. Namgalies1, R. Tonner2, I. A. Nechaev3, F. S. Tautz4, U. Höfer1, and D. Sánchez-Portal3

  • 1Department of Physics, Philipps-Universität Marburg, 35032 Marburg, Germany
  • 2Department of Chemistry, Philipps-Universität Marburg, 35032 Marburg, Germany
  • 3Centro de Física de Materiales CFM-MPC, Centro Mixto CSIC-UPV/EHU, 20018 San Sebastián, Spain
  • 4Peter Grünberg Institut, Forschungszentrum Jülich, 52425 Jülich, Germany

  • *peter.jakob@physik.uni-marburg.de
  • zaitsev@chemie.uni-marburg.de

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Vol. 94, Iss. 12 — 15 September 2016

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