Thermal conduction through a molecule

Vibronic effects on resonant electron conduction through single molecule junctions

The influence of vibrational motion on electron conduction through single molecules bound to metal electrodes is investigated employing first-principles electronic-structure calculations and projection-operator Green’s function methods. Considering molecular junctions where a central phenyl ring is coupled via (alkane)thiol-bridges to gold electrodes, it is shown that – depending on the distanc...

Thermal fluctuation-induced tunneling conduction through metal nanowire contacts.

The temperature behavior of how electrons propagate through an insulating electronic contact formed at the interface between a submicron Cr/Au electrode and a metallic RuO(2) nanowire (NW) has been studied between 300 and 1 K. The NWs are typically of ∼70 nm in diameter and a few microns long. The submicron electrodes were fabricated by the standard electron-beam lithography technique. By emplo...

Interface effects in thermal conduction through molecular junctions: Numerical simulations.

Thermal conductance in solid-molecule-solid junctions is studied within Langevin-type classical molecular dynamics simulations. The solids attached at the two ends, characterized by phonon bands mismatching the molecular vibrational window, are simulated using colored thermal noises with analytic correlation functions. We find that the dissimilarity in the vibrational spectra of the molecule an...

Theoretical Study of Electrical Conduction Through a Molecule Connected to Metallic Nanocontacts

We present a theoretical study of electron transport through a molecule connected to two metallic nanocontacts. The system investigated is 1,4 benzenedithiolate (BDT) chemically bonded to two Au contacts. The surface chemistry is modeled by representing the tips of the Au contacts as two atomic clusters and treating the molecule-cluster complex as a single entity in an extended Hückel tight bin...

Thermal Conduction Properties of Masonite