When Dihedral Angles Mask Denticity in Molecular Conductance.

ABSTRACT: Stronger molecule-electrode coupling is associated with higher conductance in single-molecule junctions. This has been taken to imply that more coordination-what will be referred to here as higher denticity-between the molecule and the electrode is expected to impart higher conductance to the overall junction. Herein, this assumption using a single molecule construct, a rigid N-heterohexacene molecule with tetradentate ethyl sulfide (-SEt) anchors, is examined. Thus, rather than comparing a series of molecules with different anchoring groups, it is investigated how variations in effective denticity arise naturally within one molecule. Using the nonequilibrium Green's function technique in conjunction with density functional theory and mechanically controlled break-junction (MCBJ) experimen

SUBMITTER: Batzinger K 

PROVIDER: S-EPMC12931580 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature