相关论文: Single-Molecule Junction Conductance through Diami…
The electron-conduction properties of fullerene chains are examined by first-principles calculations based on the density functional theory. The conductivity of the C$_{60}$ dimer is low owing to the constraint of the junction of the…
The electronic conductance of a benzene molecule connected to gold electrodes via thiol, thiolate, and amino anchoring groups is calculated using nonequilibrium Green functions in combination with the fully selfconsistent GW approximation.…
Dirac electrons in a single-component molecular conductor [Pd(dddt)$_2$] under pressure have been examined using a tight-binding model which consists of HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular…
We study electronic transport properties of ferromagnetic nanoparticle arrays and nanodomain materials near the Curie temperature in the limit of weak coupling between the grains. We calculate the conductivity in the Ohmic and non-Ohmic…
Modeling of electron transport through organic molecules is presented in order to interpret the experimental data of Rosink et al. [PRB 62, 10459 (2000)]. Such results are understand as coherent off-resonance tunneling through the junction…
The continuing miniaturization of microelectronics raises the prospect of nanometre-scale devices with mechanical and electrical properties that are qualitatively different from those at larger dimensions. The investigation of these…
Inspired by recent measurements of forces and conductances of bipyridine nano-junctions, we have performed density functional theory calculations of structure and electron transport in a bipyridine molecule attached between gold electrodes…
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…
The change of conductance of single molecule junctions in response to various external stimuli is the fundamental mechanism for single-molecule electronic devices with multiple functionalities. We propose a concept that the conductance of…
Controlling electronic transport through a single-molecule junction is crucial for molecular electronics or spintronics. In magnetic molecular devices, the spin degree-of-freedom can be used to this end since the magnetic properties of the…
It is understood that molecular conjugation plays an important role in charge transport through single-molecule junctions. Here, we investigate electron transport through an anthraquinone based single-molecule three-terminal device. With…
Gold nanowires generated by mechanical stretching have been shown to adopt only three kinds of configurations where their atomic arrangements adjust such that either the [100], [111] or [110] zone axes lie parallel to the elongation…
The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…
Experiments studying vibrational effects on electronic transport through single molecules have observed several seemingly inconsistent behaviors, ranging from up to 30 harmonics of a vibrational frequency in one experiment, to an absence of…
The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \emph{e.g.}, the magnitude of the currents ($I$) or the…
Motivated by recent experiments, we present here a systematic ab-initio study of the length dependence of the thermal conductance of single-molecule junctions. We make use of a combination of density functional theory with non-equilibrium…
We describe single electron tunneling through molecular structures under the influence of nano-mechanical excitations. We develop a full quantum mechanical model, which includes charging effects and dissipation, and apply it to the…
We demonstrate that electronic transport through single molecules or molecular ensembles, commonly based on gold (Au) electrodes, can be extended to superconducting electrodes by combining gold with molybdenum-rhenium (MoRe). This…
Devices formed from single molecules attached to noble-metal electrodes exhibit large conductance fluctuations, which inhibit their development as reproducible functional units. We demonstrate that single molecules with planar anchor groups…
Fullerenes have attracted interest for their possible applications in various electronic, biological, and optoelectronic devices. However, for efficient use in such devices, a suitable anchoring group has to be employed that forms…