Interfacial Hopping Integral as a Predictive Descriptor for Electron Transport: Saturated Alkane Junctions.

ABSTRACT: Electron transport across interfaces governs a broad range of fundamental phenomena. Although orbital overlap is recognized as a key determinant, its experimental quantification remains elusive. Here, we establish the interfacial hopping integral (t_eld-mol), quantifying orbital overlap between contacting atoms, as a predictive descriptor of single-molecule conductance in a benchmark domain of saturated α,ω-functionalized alkane junctions. Using scanning tunneling microscopy and molecular-junction mapping technique, we correlate conductance with molecular tilt (tilt_mol) across π- and σ-type headgroups to extract t_eld-mol. We start with single-atom-thick bismuth and lead adlayers on gold, with dominant p-character simpler than gold

SUBMITTER: Peng HH 

PROVIDER: S-EPMC12921866 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature