Berlin 2018 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 35: Organic-inorganic hybrid systems and organic films IV

O 35.4: Vortrag

Dienstag, 13. März 2018, 14:45–15:00, MA 042

Energy shift of the Ag (111) Shockley state due to adsorption of NTCDA — •Lukas Eschmann, Peter Krüger, and Michael Rohlfing — Institut für Festkörpertheorie, Westfälische Wilhelms-Universität, 48149 Münster, Germany

Molecular adsorption causes interaction between the electronic structure of adsorbate and substrate. One particular case is the energy shift of the Shockley surface state on Ag(111) and other surfaces: upon adsorption of organic molecules the state turns into an interface state and is shifted towards higher energy by as much as ∼ 0.5 eV.

Here we address the interface state between the Ag(111) surface and adsorbed NTCDA within density-functional theory (DFT). To identify the interface state we have developed a projection technique which maps the states of the adsorbate system onto the original Shockley state. The projection also handles the loss of the surface periodicity due to the adsorbate, thus recovering the parabolic dispersion of the interface state in its original periodicity. We find that the energy shift of the Shockley state, as well as changes of its effective mass, are proportional to the adsorption coverage.