Identifying Carbon-Carbon Triple Bonds from Double Bonds via Single-Molecule Conductance.

Abstract

Molecular-scale electronics focuses on understanding and utilizing charge transport through individual molecules. A key issue is the charge transport capability of a single molecule characterized by current decay. We visualize the on-site formation of conjugated polymers with varying carbon-carbon bond orders by using scanning tunneling microscopy and noncontact atomic force microscopy. Although carbon-carbon double bonds and triple bonds exhibit similar electronic characteristics, single-molecule conductance measurements reveal distinct features based on different levels of conjugation. These findings, supported by density functional theory calculations, indicate that a higher bond order results in greater electron density and more symmetric molecular orbitals, leading to larger transmission rates and more rigid frontier orbitals. Consequently, this contributes to a higher conductance and a lower decay constant. These findings enhance the understanding of bond orders in molecular electronics and should facilitate the development of single-molecule devices and the applications of nanoscale circuitry.