Guidelines for choosing molecular alligator clip binding motifs in electron transport devices

Matthew G. Reuter, Tamar Seideman, Mark A. Ratner

Research output: Contribution to journalArticlepeer-review

8 Scopus citations


We employ a one-electron, tight-binding model of an electrode-molecule- electrode junction to explore the fundamental relationship between adsorption geometry and electron transport, producing exact results (within this model). By varying the chemisorption location (e.g., atop a surface atom or in a hollow site between surface atoms) and the molecule-electrode coupling, we find that the largest currents are realized when the molecule (i) is highly coordinated by the surface and (ii) has favorable overlap with electrode states near the Fermi level. We also show the importance of electrode-induced molecular level shifting for certain adsorption geometries, which can cause molecular levels far from the Fermi level to conduct better than those near the Fermi level. Since all of these factors are greatly influenced by the chemical moiety used to link the molecule to an electrode, these results present a set of guidelines to help choose alligator clips for molecular electronic devices.

Original languageEnglish (US)
Article number154708
JournalJournal of Chemical Physics
Issue number15
StatePublished - Apr 21 2011

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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