Polymer adsorption on reconstructed Au(001): a statistical description of P3HT by scanning tunneling microscopy and coarse-grained Monte Carlo simulations

S Förster; E Kohl; M Ivanov; J Gross; W Widdra; W Janke

doi:10.1063/1.4898382

Polymer adsorption on reconstructed Au(001): a statistical description of P3HT by scanning tunneling microscopy and coarse-grained Monte Carlo simulations

J Chem Phys. 2014 Oct 28;141(16):164701. doi: 10.1063/1.4898382.

Authors

S Förster¹, E Kohl¹, M Ivanov², J Gross², W Widdra¹, W Janke²

Affiliations

¹ Institute of Physics, Martin-Luther-Universität Halle-Wittenberg, Halle, Germany.
² Institut für Theoretische Physik, Universität Leipzig, Postfach 100 920, D-04009 Leipzig, Germany.

PMID: 25362326
DOI: 10.1063/1.4898382

Abstract

We report on a combined theoretical and experimental characterization of isolated Poly(3-hexylthiophene) (P3HT) chains weakly adsorbed on a reconstructed Au(001) surface. The local chain conformations of in situ deposited P3HT molecules were investigated by means of scanning tunneling microscopy. For comparison, Monte Carlo simulations of the system were performed up to a maximum chain length of 60 monomer units. The dependence of the end-to-end distance and the radius of gyration on the polymer chain length shows a good agreement between experiment and Monte Carlo simulations using simple updates for short chains.