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 electronic conductance of a benzene molecule connected to gold electrodesvia thiol, thiolate, and amino anchoring groups is calculated usingnonequilibrium Green functions in combination with the fully selfconsistent GWapproximation. The calculated conductance of benzenedithiol and benzenediamineis five times lower than predicted by standard density functional theory (DFT)in very good agreement with experiments. In contrast, the widely studiedbenzenedithiolate structure is found to have a significantly higher conductancedue to the unsaturated sulfur bonds. These findings suggest that more complexgold/thiolate structures where the thiolate anchors are chemically passivatedby Au adatoms are responsible for the measured conductance. Analysis of theenergy level alignment obtained with DFT, Hartree-Fock and GW reveals theimportance of self-interaction corrections (exchange) on the molecule anddynamical screening at the metal-molecule interface. The main effect of the GWself-energy is to renormalize the level positions, however, its influence onthe shape of molecular resonances also affects the conductance.Non-selfconsistent G0W0 calculations, starting from either DFT or Hartree-Fock,yield conductance values within 50% of the selfconsistent GW results.

First-principles many-body calculations of electronic conduction in thiol- and amine-linked molecules