Regensburg 2013 – scientific programme
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O: Fachverband Oberflächenphysik
O 35: Poster Session I (Metal, semiconductor and oxide substrates: structure and adsorbates; Graphene)
O 35.12: Poster
Tuesday, March 12, 2013, 18:15–21:45, Poster B1
Impact of disorder on the properties of self-assembled monolayers with embedded dipoles — •Iris Hehn1, Manuel Vieider1, Otello Maria Roscioni2, Luca Muccioli2, Martin Stolterfoht1, Michael Zharnikov3, Claudio Zannoni2, and Egbert Zojer1 — 1Institute of Solid State Physics, Graz University of Technology, Petersgasse 16, 8010 Graz, Austria — 2Dipartimento di Chimica Industriale "Toso Montanari", Università di Bologna, Viale del Risorgimento, 4, 40136 Bologna, Italy — 3Applied Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 253, 69120, Heidelberg, Germany
In this work mid-chain ester functionalized alkanethiols adsorbed on a gold {111} substrate are studied using molecular dynamics simulations and density functional theory calculations. The lengths of the alkyl segments above and below the carboxylate dipolar groups as well as the molecular coverage are systematically varied to study the impact of those parameters on the order within the layers. The latter is quantified based on various structural parameters, like tilt-, azimuthal- and twist-angles. To assess the impact of disorder on the electronic properties of the monolayers, histograms of tilt angle and dipole orientation distributions have been calculated and the impact of coverage and molecular structure on charge and potential distributions within the SAMs were studied.