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 35.11: Poster

Tuesday, March 12, 2013, 18:15–21:45, Poster B1

Wave-function tuning in self-assembled monolayers — •Bernhard Kretz, David Alexander Egger, Elisabeth Verwüster, and Egbert Zojer — Institute of Solid State Physics, Graz University of Technology

The distribution of dipolar groups along phenylthiol-based self-assembled monolayers (SAMs) was shown to cause a modification of the electron wave-function and the vacuum level.[1] In particular the molecular orbitals, like the highest occupied molecular orbital (HOMO) and the lowest unoccupied orbital (LUMO), get shifted in energy and localized. In this work, we perform band structure calculations using density functional theory on phenylthiol-based SAMs where dipolar and non-conjugated groups are distributed along the SAMs. The results indicate that the localization can be supported by breaking the conjugation along the backbone. Analysing the influence of the dipolar and non-conjugated groups on the wave-function guides the way towards a toolbox for wave-function engineering.

[1] F. Rissner et al., J. Am. Chem. Soc. 2011, 133, 18634