Regensburg 2013 – wissenschaftliches Programm

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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

Dienstag, 12. März 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.