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 Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

An integrated piecewise thermal equilibrium approach based on thefirst-principles calculation method has been developed to calculate biasdependent electronic structures and current- and differentialconductance-voltage characteristics of the gold-benzene-1,4-dithiol-goldmolecular junction. The calculated currents and differential conductance havethe same order of magnitude as experimental ones. An electron transfer wasfound between the two electrodes when a bias is applied, which renders the twoelectrodes to have different local electronic structures. It was also foundthat when Au 5d electrons were treated as core electrons the calculatedcurrents were overestimated, which can be understood as an underestimate of theAu-S covalent bonding and consequently the contact potential barrier and thereplacement of delocalized Au 5d carriers by more itinerant delocalized Au 6spcarriers in the electrodes.

The electronic and transport properties of a molecular junction studied by an integrated piecewise thermal equilibrium approach