title: Inelastic transport through molecules: comparing first-principles calculations to experiments.
abstract: We present calculations of the elastic and inelastic conductance through three different hydrocarbon molecules connected to gold electrodes. Our method is based on a combination of the nonequilibrium Green's function method with density functional theory. Vibrational effects in these molecular junctions were previously investigated experimentally by Kushmerick et al. (Nano Lett. 2004, 4, 639). Our results are in good agreement with the measurements and provide insights into (i) which vibrational modes are responsible for inelastic scattering, (ii) the width of the inelastic electron tunneling signals, and (iii) the mechanisms of heating and cooling of the vibrational modes induced by the coupling to the charge carriers.
authors.affiliation: MIC-Department of Micro and Nanotechnology, NanoDTU, Technical University of Denmark, Ørsteds Plads, Building 345E, DK-2800 Lyngby, Denmark.
authors.forename: Magnus
authors.initials: M
authors.lastname: Paulsson
authors.forename: Thomas
authors.initials: T
authors.lastname: Frederiksen
authors.forename: Mads
authors.initials: M
authors.lastname: Brandbyge
mesh_terms: D000473:Alkanes / Q000737:chemistry*; D004553:Electric Conductivity; D004566:Electrodes; D006046:Gold / Q000737:chemistry; D016252:Microscopy, Scanning Tunneling / Q000379:methods; D008956:Models, Chemical; D049329:Nanostructures / Q000737:chemistry*; D036103:Nanotechnology / Q000379:methods; D010316:Particle Size; D011108:Polymers / Q000737:chemistry*; D011145:Polyvinyls / Q000737:chemistry*; D012680:Sensitivity and Specificity; D013499:Surface Properties; D014732:Vibration
chemical_list: D000473:Alkanes; D011108:Polymers; D011145:Polyvinyls; C470024:poly(4-phenylenevinylene); C473966:poly(phenylene ethynylene); D006046:Gold