Related papers: Conformation-dependent electron transport through …
Using a first principles approach, we study the electron transport properties of a new class of molecular wires containing fluorenone units, whose features open up new possibilities for controlling transport through a single molecule. We…
The theory of time-dependent quantum transport addresses the question: How do electrons flow through a junction under the influence of an external perturbation as time goes by? In this paper, we invert this question and search for a…
Transport through molecular contacts with a sluggish intramolecular vibrational mode strongly coupled to excess charges is studied far from equilibrium. A Born-Oppenheimer approximation in steady state reveals voltage dependent energy…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
Spin and charge transport through a quantum dot coupled to external nonmagnetic leads is analyzed theoretically in terms of the non-equilibrium Green function formalism based on the equation of motion method. The dot is assumed to be…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
The functionality of many biological systems depends on reliable electron transfer with minimal heating. Unlike man-made electric circuits, nature realizes electron transport via insulating chiral molecules. Here we include spin into the…
We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab-initio calculations to study the inelastic transport properties of single-molecule junctions.…
We present a theoretical study of electron transport through a molecule connected to two metallic nanocontacts. The system investigated is 1,4 benzene-dithiolate (BDT) chemically bonded to two Au contacts. The surface chemistry is modeled…
The transport properties of a octane-dithiol (ODT) molecule coupled to Au(001) leads are analyzed using density functional theory and non-equilibrium Green functions. It is shown that a symmetric molecule can turn into a diode under…
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…
We report an investigation of electron conduction in oligophenyl based double barrier molecular device. We have carried out analytical calculations and numerical simulations on isolated molecules, consisting of aromatic "pi" conjugated…
We present a general nonequilibrium Green's function formalism for modeling heat transfer in systems characterized by linear response that establishes the formal algebraic relationships between phonon and radiative conduction, and reveals…
An ab initio Green's function study of the electron transport properties of the selected metal-porphyrin complexes has been performed. Transmission spectra and current-voltage dependence have been calculated for the porphyrin molecule…
We investigate electron transport through a mixed-valence molecular complex in which an excess electron can tunnel between hetero-valent transition metal ions, each having a fixed localized spin. We show that in this class of molecules the…
We investigate electron transport through a mono-atomic wire which is tunnel coupled to two electrodes and also to the underlying substrate. The setup is modeled by a tight-binding Hamiltonian and can be realized with a scanning tunnel…
We analyze theoretically the interplay between the torsional and the rotational motion of an aligned biphenyl-like molecule. To do so, we consider a transition between two electronic states with different internal torsional potentials,…
We investigate the electron-transport properties of ethyne-bridged diphenyl zinc-porphyrin molecules suspended between gold (111) electrodes by first-principles calculations within the framework of density functional theory. It is found…
Using molecular simulation and continuum dielectric theory, we consider how electrochemical kinetics are modulated by twist angle in bilayer graphene electrodes. By establishing a connection between twist angle and the screening length of…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…