Conductance of Alkanedithiol Single-Molecule Junctions: A Molecular Dynamics Study

Publication: Research - peer-reviewJournal article – Annual report year: 2009

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We study formation and conductance of alkanedithiol junctions using density functional based molecular dynamics. The formation involves straightening of the molecule, migration of thiol end-groups, and pulling out Au atoms. Plateaus are found in the low-bias conductance traces which decrease by 1 order of magnitude when gauche defects are present. We further show that the inelastic electron tunneling spectra depend on the junction geometry. In particular, our simulations suggest ways to identify gauche defects.
Original languageEnglish
JournalNano Letters
Publication date2009
Volume9
Issue1
Pages117-121
ISSN1530-6984
DOIs
StatePublished
CitationsWeb of Science® Times Cited: 64
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