Related papers: Rectification effects in coherent transport throug…
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…
Recently, rectifying direction inversion has been observed in dipyrimidinyl-diphenyl (PMPH) diblock molecular wire [J. Am. Chem. Soc. (2005) 127, 10456], and a protonation mechanism was suggested to explain this interesting phenomena. In…
The electronic conductance of a molecule making contact to electrodes is determined by the coupling of discrete molecular states to the continuum electrode density of states. Interactions between bound states and continua can be modeled…
We have studied the transport properties of a molecular device composed of donor and acceptor moieties between two electrodes on either side. The device is considered to be one-dimensional with different on-site energies and the…
Using a model comprising a 2-level bridge connecting free electron reservoirs we show that coupling of a molecular bridge to electron-hole excitations in the leads can markedly effect the source-drain current through a molecular junction.In…
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…
Theoretical and experimental values to date for the resistances of single molecules commonly disagree by orders of magnitude. By reformulating the transport problem using boundary conditions suitable for correlated many-electron systems, we…
The influence of multiple vibrational modes on current fluctuations in electron transport through single-molecule junctions is investigated. Our analysis is based on a generic model of a molecular junction, which comprises a single…
Molecular signalling in living cells occurs at low copy numbers and is thereby inherently limited by the noise imposed by thermal diffusion. The precision at which biochemical receptors can count signalling molecules is intimately related…
We have studied charge transport through individual Borromean Ring complexes, both with and without anchor groups, in gated double barrier tunneling junctions (DBTJs) formed using the electrical breakjunction technique on gold nanowires.…
A new proposal is given to control local magnetic field in a molecular junction. In presence of finite bias a net circular current is established in the molecular ring which induces a magnetic field at its centre. Allowing a direct coupling…
We explore heat transfer in molecular junctions between two leads in the absence of a finite net thermal bias. The application of an unbiased, time-periodic temperature modulation of the leads entails a dynamical breaking of reflection…
The transport properties of serially coupled quantum dots (SCQDs) embedded in a matrix connected to metallic electrodes are theoretically studied in the linear and nonlinear regimes. The current rectification and negative differential…
The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials (OEP) using different energy functionals or the electron density from second-order…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
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…
We study a one-dimensional chain of identical atoms with two electronic orbitals and two electrons per atom, subject to an external oscillating pressure that periodically modulates the lattice spacing. This leads to time-dependent intra-…
We extend the Landauer-B\"uttiker probe formalism for conductances to the high bias regime, and study the effects of environmentally-induced elastic and inelastic scattering on charge current in single molecule junctions, focusing on…
We investigate electronic transport through two types of conjugated molecules. Mechanically controlled break-junctions are used to couple thiol endgroups of single molecules to two gold electrodes. Current-voltage characteristics (IVs) of…
Molecular systems can exhibit a complex, chemically tailorable inner structure which allows for targeting of specific mechanical, electronic and optical properties. At the single-molecule level, two major complementary ways to explore these…