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We investigate multi-terminal quantum transport through single monocyclic aromatic annulene molecules, and their derivatives, using the nonequilibrium Green function approach in the self-consistent Hartree-Fock approximation. A new device…
Quantum transport properties through single polycyclic hydrocarbon molecules attached to two metallic electrodes are studied by the use of Green's function technique. A parametric approach based on the tight-binding model is introduced to…
The electron transport between two zigzag graphene nanoribbons (ZGNRs) connected by carbon atomic chains has been investigated by the nonequilibrium Green's function method combined with the density functional theory. The symmetry of the…
Molecular electronics offers unique scientific and technological possibilities, resulting from both the nanometre scale of the devices and their reproducible chemical complexity. Two fundamental yet different effects, with no classical…
A discrete charge transfer in a small tunnel junction where Coulomb interactions are important can excite electron-hole pairs near the Fermi level. We use a simple model to study the associated nonequilibrium properties and found two novel…
Using first-principles calculations we analyze the electronic transport properties of a recently proposed anthraquinone based electrochemical switch. Robust conductance on/off ratios of several orders of magnitude are observed due to…
We demonstrate that hexagonal graphene nanoflakes with zigzag edges display quantum interference (QI) patterns analogous to benzene molecular junctions. In contrast with graphene sheets, these nanoflakes also host magnetism. The cooperative…
Coherent electronic transport through individual molecules is crucially sensitive to quantum interference. Using exact diagonalization techniques, we investigate the zero-bias and zero-temperature conductance through $\pi$-conjugated…
The density functional theory is used to study the electronic structure of a quantum wire in a magnetic field. The Kohn-Sham equations are solved numerically for different values of electron densities and filling factors. The critical…
We report first principles investigations of the nonequilibrium transport properties of a Cu(111)|graphene interface. The Cu(111) electrode is found to induce a transmission minimum (TM) located -0.68eV below the Fermi level, a feature…
Based on tight-binding model and a generalized Green's function method in Landauer-B\"uttiker formalism, the effects of quantum interference (QI) on the noise power and Fano factor of an armchair graphene nanoribbon (aGNR) sandwiched…
We analyze charging effects in graphene quantum dots. Using a simple model, we show that, when the Fermi level is far from the neutrality point, charging effects lead to a shift in the electrostatic potential and the dot shows standard…
We employ various quantum-mechanical approaches for studying the impact of electric fields on both nonretarded and retarded noncovalent interactions between atoms or molecules. To this end, we apply perturbative and non-perturbative methods…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…
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…
We propose a simple scheme that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction…
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…
We study the impact of electrode band structure on transport through single-molecule junctions by measuring the conductance of pyridine-based molecules using Ag and Au electrodes. Our experiments are carried out using the scanning tunneling…
We present a comprehensive quantum many body theory for kq deformed particles, offering a novel framework that relates particle statistics directly to effective interaction strength. Deformed by the parameters k and q, these particles…
The interrelationship between a material's structure and its properties lies at the heart of materials-related research. Finding how the changes of one affect the other is of primary importance in theoretical and computational materials…