Regensburg 2016 – wissenschaftliches Programm

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DS: Fachverband Dünne Schichten

DS 9: Organic Thin Films II

DS 9.5: Vortrag

Montag, 7. März 2016, 16:00–16:15, H11

Computer simulation of self-assembled monolayers of alkanethiols on liquid mercury — •Anton Iakovlev¹, Dmitry Bedrov², and Marcus Müller¹ — ¹Institut für Theoretische Physik, Georg-August-Universität Göttingen, 37077 Göttingen, Germany — ²Department of Materials Science & Engineering, University of Utah, Salt Lake City, 84112, UT, USA

The defectless, high-tension surface of liquid mercury facilitates the creation of high-quality self-assembled monolayers (SAMs) of organic molecules. SAMs of alkanethiols on liquid mercury are widely used in organic electronics to study the properties of metal-SAM-metal and metal-SAM-semiconductor junctions, where the liquid mercury is usually utilized as the second electrode. Recent experiments have revealed the coexistence of densely packed standing and flat-lying alkanethiols on the surface of liquid mercury and proposed rectangular unit cells for both, the head groups and tails, in the standing phase. Earlier, an oblique unit cell has also been considered to be a possible arrangement of alkanethiols on liquid mercury. In this report we present the first study of the phase coexistence and structure of SAM of alkanethiols on mercury by means of large-scale Molecular Dynamic simulation. We have developed a model of the SAM of alkanethiol on mercury, that allows us to reproduce the experimentally observed coexistence of the standing and lying molecules and to gain additional insights (eg. tilting of the tails) into the structure of alkanethiol SAMs on mercury. Our results indicate the oblique arrangement of thiols to be the preferred one.