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 calculation of electronic conductance of nano-scale junctions from firstprinciples is a long standing problem in molecular electronics. Here wedemonstrate excellent agreement with experiments for the transport propertiesof the gold/alkanediamine benchmark system when electron-electron interactionsare described using the many-body GW approximation. The main difference fromstandard density functional theory (DFT) calculations is a significantreduction of the contact conductance, G_c, due an improved alignment of themolecular energy levels with the metal Fermi energy. The molecular orbitalsinvolved in the tunneling process comprise states delocalized over the carbonbackbone and states localized on the amine end groups. We find that dynamicalscreening effects renormalize the two types of states in qualitativelydifferent ways when the molecule is inserted in the junction. Consequently, theGW transport results cannot be mimicked by DFT calculations employing a simplescissors operator.

Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions