title: Single-Molecule Conductance through Hydrogen Bonds: The Role of Resonances.
abstract: The single-molecule conductance of hydrogen-bonded and alkane systems are compared in this theoretical investigation. The results indicate that for short chains, the H-bonded molecules exhibit larger conductance than the alkanes. Although earlier experimental investigations attributed this observation to a large density of states (DOS) corresponding to an occupied molecular orbital below the Fermi energy, the current work indicates the presence of a Fano resonance in the transmission function in the vicinity of the Fermi energy. The inclusion of this observation is essential in understanding the behavior of these systems. We also address the characteristics of the H-bond for transport and provide an explanation for the presence of a turnover regime wherein the conductance of the alkanes becomes larger than the H-bonded systems. Incidentally, this feature cannot be explained using a simple DOS argument.
authors.affiliation: Arizona State University School of Molecular Sciences Physical Sciences Center PSD-D102, Tempe, Arizona 85287, United States.
authors.forename: Micah
authors.initials: M
authors.lastname: Wimmer
authors.affiliation: Center for Biosensors and Bioelectronics, Biodesign Institute, Arizona State University , Tempe, Arizona 85287, United States.
authors.forename: Julio L
authors.initials: JL
authors.lastname: Palma
authors.affiliation: Arizona State University School of Molecular Sciences Physical Sciences Center PSD-D102, Tempe, Arizona 85287, United States.
authors.forename: Pilarisetty
authors.initials: P
authors.lastname: Tarakeshwar
authors.affiliation: Arizona State University School of Molecular Sciences Physical Sciences Center PSD-D102, Tempe, Arizona 85287, United States.|Donostia International Physics Center (DIPC), Manuel Lardizabal Ibilbidea, 4, 20018 Donostia, Gipuzkoa, Spain.
authors.forename: Vladimiro
authors.initials: V
authors.lastname: Mujica