Related papers: Contact Atomic Structure and Electron Transport Th…
We present a theoretical study of the transport characteristics of molecular junctions, where first-row diatomic molecules are attached to (001) gold and platinum electrodes. We find that the conductance of all of these junctions is of the…
We present measurements of the electrical conductance $G$ at room temperature of mechanically controllable break junctions (MCBJ) fabricated from Au in different solvents (octane, DCM, DMSO, and toluene) and compare with measurements in air…
Understanding of charge transport mechanisms in nanoscale structures is essential for the development of molecular electronic devices. Charge transport through 1D molecular systems connected between two contacts is influenced by several…
Recent experiments by Venkatamaran {\em et al.} [Nature (London) {\bf 442}, 904 (2006)] on a series of molecular wires with varying chemical compositions, revealed a linear dependence of the conductance on $\mathrm{cos}^2\theta$, where…
Starting from exact eigenstates for a symmetric ring, we derive a low-energy effective generalized Anderson Hamiltonian which contains two spin doublets with opposite momenta and a singlet for the neutral molecule. For benzene, the singlet…
For adjusting the charging state of a molecular metal complex in the context of a density functional theory description of coherent electron transport through single molecule junctions, we correct for self interaction effects by fixing the…
In this paper, we study the conductance and shot noise in transport through a multi-site system in a two terminal configuration. The dependence of the transport on the number of atoms in the atomic wire is investigated using a tight-binding…
In this work we consider a current carrying molecular junction with both electron-phonon and electron-electron interactions taken into account. After performing Lang-Firsov transformation and considering Markov approximations in accordance…
We report detailed atomistic simulations combined with high-fidelity conductance calculations to probe the structural origins of conductance fluctuations in thermally evolving Au-benzene-1,4-dithiolate-Au junctions. We compare the behavior…
The interplay between vibrational modes and Kondo physics is a fundamental aspect of transport properties of correlated molecular conductors. We present theoretical results for a single molecule in the Kondo regime connected to left and…
The effect of vibrational motion on resonant charge transport through single molecule junctions is investigated. The study is based on a combination of first-principles electronic structure calculations to characterize the system and…
Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This…
Conductance histograms are a valuable tool to study the intrinsic conduction properties of metallic atomic-sized contacts. These histograms show a peak structure, which is characteristic of the type of metal under investigation. Despite the…
The coupling of the charge carriers passing through a molecule bridging two bulky conductors with local vibrational modes of the molecule, gives rise to distinct features in the electronic transport properties on one hand, and to…
We report on inelastic electron tunneling spectroscopy measurements carried out on single molecules incorporated into a mechanically controllable break-junction of Au and Pt electrodes at low temperature. Here we establish a correlation…
We investigate the origin of asymmetry in various measured current-voltage (I-V) characteristics of molecules with no inherent spatial asymmetry, with particular focus on a recent break junction measurement. We argue that such asymmetry…
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
We adapt existing phonon heat transport methods to compute the phononic thermal conductance of metallic atomic contacts during a stretching process. Nonequilibrium molecular dynamics (NEMD) simulations are used to generate atomic…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…