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

Matthew G. Reuter, Tamar Seideman, Mark A Ratner

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

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
Article number154708
JournalJournal of Chemical Physics
Volume134
Issue number15
DOIs
Publication statusPublished - Apr 21 2011

Fingerprint

clips
Electrodes
electrodes
Fermi level
Molecules
electrons
molecules
Molecular electronics
Adsorption
Atoms
adsorption
Geometry
molecular electronics
Chemisorption
geometry
chemisorption
atoms
Electron Transport
hollow
Electrons

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Guidelines for choosing molecular alligator clip binding motifs in electron transport devices. / Reuter, Matthew G.; Seideman, Tamar; Ratner, Mark A.

In: Journal of Chemical Physics, Vol. 134, No. 15, 154708, 21.04.2011.

Research output: Contribution to journalArticle

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