Intermolecular Interactions in Molecular Tunnel Junctions: Significant and Still Compatible with the Picture of Single Molecule Junctions in Parallel.

ABSTRACT: Intermolecular van der Waals (vdW) interactions are inherently present in molecular tunnel junctions fabricated with self-assembled monolayers (SAMs), but characterizing their effects is challenging; current state-of-the-art theory in molecular electronics lacks a dedicated property tailored for this purpose. Based on an analysis that goes beyond the traditional framework and is able to accurately reproduce I-V curves measured on benchmark molecular junctions, we show here that the half-width Λ of the molecular orbital (MO) mediating charge transport is a suitable property for quantifying these vdW effects. Our results demonstrate that vdW interactions prevail over MO-electrode interactions in determining Λ. This contradicts a common claim that the MO width originates from MO-electr

SUBMITTER: Chen Y 

PROVIDER: S-EPMC12569680 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature