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Inelastic Effects on the Transport Properties of Alkanethiols

Chen, Yu-Chang and Zwolak, Michael and Di Ventra, Massimiliano (2005) Inelastic Effects on the Transport Properties of Alkanethiols. Nano Letters, 5 (4). pp. 621-624. ISSN 1530-6984. doi:10.1021/nl047899t.

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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 CH3 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.

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Additional Information:© 2005 American Chemical Society. Received December 18, 2004. Publication Date (Web): March 9, 2005. The authors thank M. Chshiev for help in some of the calculations. We acknowledge support from the NSF Grant No. DMR-01-33075. M.Z. acknowledges support from an NSF Graduate Fellowship.
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NSF Graduate Research FellowshipUNSPECIFIED
Issue or Number:4
Record Number:CaltechAUTHORS:20170726-102611020
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Official Citation:Inelastic Effects on the Transport Properties of Alkanethiols. Yu-Chang Chen, Michael Zwolak, and Massimiliano Di Ventra Nano Letters 2005 5 (4), 621-624 DOI: 10.1021/nl047899t
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:79409
Deposited By: Tony Diaz
Deposited On:26 Jul 2017 22:07
Last Modified:15 Nov 2021 17:48

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