Berlin 2012 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 35: Poster Session II (Polymeric biomolecular films; Nanostructures; Electronic structure; Spin-orbit interaction; Phase transitions; Surface chemical reactions; Heterogeneous catalysis; Particles and clusters; Surface magnetism; Electron and spin dynamics; Surface dynamics; Methods; Electronic structure theory; Functional molecules)

O 35.143: Poster

Dienstag, 27. März 2012, 18:15–21:45, Poster B

DFT study of the attachment of silane linker molecules to hydroxylated Mg surfaces — •Steffen Seiler and Bernd Meyer — Interdisziplinäres Zentrum für Molekulare Materialien und Computer-Chemie-Centrum, Universität Erlangen-Nürnberg

The prospect of using magnesium and its alloys as biodegradable implants has triggered much interest in finding suitable processes for functionalization of their surfaces with biomolecules. In recent experimental work it was shown that by surface hydroxylation and the use of appropriate linker molecules (3-aminopropyltriethoxysilane, APTES) self-assembled monolayers of proteins can be formed on Mg surfaces [1].

DFT calculations have been used to explore the binding mode and the most favorable binding configuration of silane molecules on hydroxylated magnesium. Attachment of the silane molecules via hydrogen bonding or covalent bond formation have been considered. Special attention was given to the role of water recombination and association to the surface in the silane adsorption process. Also the influence of van der Waals contributions to the adsorption energy will be discussed.

[1] M.S. Killian, V. Wagener, P. Schmuki, S. Virtanen, Langmuir 26 (2010) 12044