Inelastic effects on the transport properties of alkanethiols

Yu-Chang Chen, Michael Zwolak, Massimiliano Di Ventra*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

98 Scopus citations


Using first-principles approaches, we investigate local heating and the inelastic contribution to the current for various alkanethiols sandwiched between metal electrodes. In the absence of good heat dissipation into the bulk electrodes, we find that the local temperature of the alkanethiols is relatively insensitive to their length. This is due to the rates of heating and cooling processes scaling similarly with length. On the other hand, when considering heat dissipation into the bulk electrodes, the local temperature of alkanethiols decreases as their length increases. We also find that the inelastic scattering profile displays an odd-even effect with length which compares well with experimental results. This effect is due to the alternating direction of the CH 3 group motion with respect to current flow with increasing C atoms in the chain and is very sensitive to the structure of the carbon-sulfur-gold bond. Inelastic scattering profiles can therefore help illuminate the bonding configuration of molecules to metallic surfaces.

Original languageEnglish
Pages (from-to)621-624
Number of pages4
JournalNano Letters
Issue number4
StatePublished - 1 Apr 2005


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