Single-Molecule Conductance through Hydrogen Bonds: The Role of Resonances

Micah Wimmer, Julio L. Palma, Tarakeshwar Pilarisetty, Vladimiro Mujica

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)2977-2980
Number of pages4
JournalJournal of Physical Chemistry Letters
Issue number15
StatePublished - Aug 4 2016

ASJC Scopus subject areas

  • General Materials Science
  • Physical and Theoretical Chemistry


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