Conductance, contacts, and interface states in single alkanedithiol molecular junctions

Chao Cheng Kaun, Tamar Seideman*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

37 Scopus citations


We calculate the conductance of Au-alkanedithiol-Au molecular junctions from first principles, finding agreement with measured data for junctions where the terminal S atoms are attached to top sites of the gold electrodes. A major effect of the contact geometry on the conduction properties is found, whose origin is traced to the symmetry and spatial localization of the interface states. The implications of our finding to ongoing experiments are noted.

Original languageEnglish (US)
Article number033414
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number3
StatePublished - Jan 23 2008

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


Dive into the research topics of 'Conductance, contacts, and interface states in single alkanedithiol molecular junctions'. Together they form a unique fingerprint.

Cite this