English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

We study the influence of polarity on the binding and diffusion of singleconjugated organic molecules on the inorganic (10-10) zinc oxide surface bymeans of all-atom molecular dynamics simulations at room temperature and above.In particular, we consider the effects of partial fluorination of thepara-sexiphenyl (p-6P) molecule with chemical modifications of one head group(p-6PF2) or both (symmetric) head and tail (p-6PF4). Quantum-mechanical andclassical simulations both result in consistent and highly distinct dipolemoments and densities of the fluorinated molecules, which interestingly lead toa weaker adhesion to the surface than for p-6P. The diffusion for all moleculesis found to be normal and Arrhenius-like for long times. Strikingly, close toroom temperature the polar molecules diffuse 1-2 orders of magnitudes slowercompared to the p-6P reference in the apolar x-direction of theelectrostatically heterogeneous surface, while in the polar y-direction theydiffuse 1-2 orders of magnitude faster. We demonstrate that this ratherunexpected behavior is governed by a subtle electrostatic anisotropic mismatchbetween the polar molecules and the chemically specific surface, as well as byincreased entropic contributions coming from orientational and internal degreesof freedom.

Impact of Polarity on the Anisotropic Diffusion of Conjugated Organic Molecules on (10-10) Zinc Oxide Surface