Enhanced coupling through ?-stacking in imidazole-based molecular junctions.

ABSTRACT: We demonstrate that imidazole based ?-? stacked dimers form strong and efficient conductance pathways in single-molecule junctions using the scanning-tunneling microscope-break junction (STM-BJ) technique and density functional theory-based calculations. We first characterize an imidazole-gold contact by measuring the conductance of imidazolyl-terminated alkanes (im-N-im, N = 3-6). We show that the conductance of these alkanes decays exponentially with increasing length, indicating that the mechanism for electron transport is through tunneling or super-exchange. We also reveal that ?-? stacked dimers can be formed between imidazoles and have better coupling than through-bond tunneling. These experimental results are rationalized by calculations of molecular junction transmission using non-equilibrium Green's function formalism. This study verifies the capability of imidazole as a Au-binding ligand to form stable single- and ?-stacked molecule junctions at room temperature.

SUBMITTER: Fu T 

PROVIDER: S-EPMC6979055 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature