End group effect on electrical transport through individual molecules: A microscopic study

Yongqiang Xue, Mark A Ratner

Research output: Contribution to journalArticle

124 Citations (Scopus)

Abstract

The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold electrodes through chemically different end groups. Using a first-principles-based self-consistent matrix Green's function method, we find that, depending on the end group, transport through the molecule can be mediated by either near-resonant tunneling or off-resonant tunneling and the conductance of the molecule varies over more than two orders of magnitude. Despite the symmetric device structure of all the molecules studied, the applied bias voltage can be dropped either equally between the two metal-molecule contacts or mostly across the source (electron-injecting) contact depending on the potential landscape across the molecular junction at equilibrium.

Original languageEnglish
Article number085403
Pages (from-to)854031-854035
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume69
Issue number8
Publication statusPublished - Feb 2004

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Molecules
molecules
Resonant tunneling
resonant tunneling
Metals
Electron sources
electron sources
Chemical modification
Bias voltage
Benzene
Green's function
Gold
metals
Green's functions
benzene
gold
Electrodes
electrodes
electric potential
matrices

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

End group effect on electrical transport through individual molecules : A microscopic study. / Xue, Yongqiang; Ratner, Mark A.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 69, No. 8, 085403, 02.2004, p. 854031-854035.

Research output: Contribution to journalArticle

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