Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 69: Poster Wednesday: Organic Molecules on Inorganic Surfaces

O 69.5: Poster

Mittwoch, 3. April 2019, 17:45–20:00, Poster B2

Reorganization energy and polaronic effects in pentacene adsorbed on NaCl(001) surfaces — •Jakob Schlör, Daniel Hernangómez-Pérez, David A. Egger, and Ferdinand Evers — Universität Regensburg, Germany

Combined atomic-force and scanning-tunneling experiments allow to control single-electron transfer to and from organic molecules immobilized on electrically insulating NaCl surfaces [1]. By ramping the bias voltage, V_bias electrons tunnel in (out) of the molecule occupying the LUMO (HOMO) molecular orbital. V_bias at the onset of tunneling depends on the bias sweep direction, giving rise to a hysteresis that is closely related to the polaronic reorganization energy. Here, we employ electronic structure calculations based on the density functional theory to study the interplay of charging with ionic relaxations in the NaCl support. We calculate reorganization energies of different charge transitions for pentacene adsorbed on a NaCl(001)-surface and compare them to experimental findings.

[1] Fatayer et. al., Nature Nanotechnology, 13, p.376-380 (2018)