相关论文: Modeling transport through single-molecule junctio…
The characteristics of molecular electronic devices are critically determined by metal-organic interfaces, which influence the arrangement of the orbital levels that participate in charge transport. Studies on self-assembled monolayers…
Vibronic effects in resonant electron transport through single-molecule junctions are analyzed. The study is based on generic models for molecular junctions, which include electronic states on the molecular bridge that are vibrationally…
The electric conductance of a molecular junction is calculated by recasting the Keldysh formalism in Liouville space. Dyson equations for nonequilibrium many body Green's functions (NEGF) are derived directly in real (physical) time. 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…
We investigate the interplay of quantum interference effects and electronic-vibrational coupling in electron transport through single-molecule junctions, employing a nonequilibrium Green's function approach. Our findings show that inelastic…
We consider the interaction between electrons and molecular vibrations in the context of electronic transport in nanoscale devices. We present a method based on non-equilibrium Green's functions to calculate both equilibrium and…
We propose a model for a molecular junction with internal anharmonic torsional vibrations interacting with an electric current. The Wangsness-Bloch-Redfield master equation approach is used to determine the stationary reduced density matrix…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
Recent experiments demonstrate a temperature control of the electric conduction through a ferrocene-based molecular junction. Here we examine the results in view of determining means to distinguish between transport through single-particle…
We study electron transport through single-molecule junctions formed by an octanethiol molecule bonded with the thiol anchoring group to a gold electrode and the opposing methyl endgroup to a carbon tip. Using the scanning tunneling…
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…
The conductance of single molecule junctions is calculated using a Landauer approach combined to many-body perturbation theory MBPT) to account for electron correlation. The mere correction of the density-functional theory eigenvalues,…
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work,…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
To assist the design of novel, highly efficient molecular junctions, a deep understanding of the precise charge transport mechanisms through these devices is of prime importance. In the present contribution, we describe a procedure to…
The electronic structure of organic-inorganic interfaces often feature resonances originating from discrete molecular orbitals coupled to continuum lead states. An example are molecular junctions, individual molecules bridging electrodes,…
Structural disorder is present in almost all experimental measurements of electronic transport through single molecules or molecular wires. To assess its influence on the conductance is computationally demanding, because a large number of…
We investigate charge transport in pentacene-graphene nanojunctions employing density functional theory (DFT) electronic structure calculations and the Landauer transport formalism. The results show that the unique electronic properties of…
Ab initio modeling of molecular electronics is nowadays routinely performed by combining the Density Functional Theory (DFT) and Nonequilibrium Green function (NEGF) techniques. This method has its roots in the current formula given by Meir…