Inelastic Effects on the Transport Properties of Alkanethiols
- 9 March 2005
- journal article
- Published by American Chemical Society (ACS) in Nano Letters
- Vol. 5 (4), 621-624
- https://doi.org/10.1021/nl047899t
Abstract
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.Keywords
This publication has 32 references indexed in Scilit:
- Visualization and Spectroscopy of a Metal-Molecule-Metal BridgeScience, 2003
- Electron Transport in Molecular Wire JunctionsScience, 2003
- Contact Resistance in Metal−Molecule−Metal Junctions Based on Aliphatic SAMs: Effects of Surface Linker and Metal Work FunctionJournal of the American Chemical Society, 2002
- Driving Current through Single Organic MoleculesPhysical Review Letters, 2002
- Formation of Nanopatterns of a Self-Assembled Monolayer (SAM) within a SAM of Different Molecules Using a Current Sensing Atomic Force MicroscopeNano Letters, 2001
- Making electrical contacts to molecular monolayersNanotechnology, 2001
- Fabrication and Characterization of Metal−Molecule−Metal Junctions by Conducting Probe Atomic Force MicroscopyJournal of the American Chemical Society, 2001
- Electron Transport through Thin Organic Films in Metal−Insulator−Metal Junctions Based on Self-Assembled MonolayersJournal of the American Chemical Society, 2001
- First-Principles Calculation of Transport Properties of a Molecular DevicePhysical Review Letters, 2000
- Conductance of a Molecular JunctionScience, 1997