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/

Global: Zendy Plus annual

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

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

The surface a thin-film is attached to and the surrounding monolayer causesgeometrical confinement of a interrogated molecule; we look at the base case ofa SC$_{18}H_{37}$ in a SC$_{18}H_{37}$ monolayer on Au[111]. Normal modeanalysis was used to get vibrations, and these are analysed using modecharacter indicators which can quantify: how active an element is in a mode;the overall direction of the mode; and which chemical coordinates are relevant.We examined the 4 possible packing structures. We find that the morethermodynamically stable structures were less perturbed by the surface and moresupported by the surrounding monolayer. The surface-perturbed modes were below100cm$^{-1}$, had a higher global, carbon, sulfur, longitudinal and torsionalcharacters, indicating unit cell backbone motions, often with increased Smotion parallel to the surface, and an increased terminal methyl group motion.Modes identified by this technique showed a difference between experimentalvibrations (with and without the surface) that was twice as large as those notidentified. The surrounding monolayer had a larger effect on a single moleculedynamics than the surface, including stabilising the molecules enough for 12high energy modes to move $\approx$425cm$^{-1}$ down in energy to below $k_BT$, allowing them to be populated at room temperature. These modes had higherlocal and higher H characters, and were highly modulated by the SAM structure.This work shows novels ways to analyse vibrations, and demonstrates the crucialneed to include geometric confinement effects in SAM studies.

Self-assembled monolayer molecule dynamics are perturbed by surface- and surrounding monolayer-derived geometrical confinement