Related papers: Bistable molecular conductors with a field-switcha…
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…
We theoretically investigate the properties of highly polar diatomic molecules containing $^2S$-state transition-metal atoms. We calculate potential energy curves, permanent electric dipole moments, spectroscopic constants, and leading…
The possibility of using single molecule junctions as electron pumps for energy conversion and storage is considered. It is argued that the small dimensions of these systems enable to make use of unique intra-molecular quantum coherences in…
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…
Electron charging play key roles in physiochemical processes, whose intrinsic stabilization in single molecules is desirable for tailoring molecular functionality and developing molecular devices, but remains elusive on surfaces. Here, we…
An overview of results of models of coupled quantum rotors is presented. We focus on rotors with dipolar and quadrupolar potentials in two and three dimensions, potentials which correspond to approximate descriptions of real molecules…
We study bistability in the electron transport through a ring of N coupled quantum dots with two orbitals in each dot. One orbital is localized (called b orbital) and coupling of the b orbitals in any two dots is negligible; the other is…
We have calculated components of the torque and the interaction energy of rotating dipole particle in the case where the rotation axis is perpendicular to the surface and the dipole axis is inclined to it. An important property of this…
It is established within the Thomas -- Fermi model that a bound state of a proton with a heavy atom should exist. On the one hand, the electrons of the atom screen the proton's field. This decreases the repulsion force between the proton…
We examine the rotational states of a pair of polar $^2\Sigma$ molecules subject to a uniform magnetic field. The electric dipole-dipole interaction between the molecules creates entangled pair-eigenstates of two types. In one type, the…
We investigate the transient nonequilibrium dynamics of a molecular junction biased by a finite voltage and strongly coupled to internal vibrational degrees of freedom. Using two different, numerical exact techniques, diagrammatic Monte…
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…
Test particles interact with a medium by means of a bimolecular reversible chemical reaction. Two species are assumed to be much more numerous so that they are distributed according fixed distributions: Maxwellians and Dirac's deltas.…
It is shown that the dipole moment of polar (water, methanol, formamide, acetone and acetonitrile) molecules in the neighborhood of a cation is increased primarily by polarization from the bare electrostatic charge of the cation, although…
We analyze the collective behavior of hydrodynamically coupled molecular motors. We show that the local fluxes induced by motors displacement can induce the experimentally observed bidirectional motion of cargoes and vesicles. By means of a…
We analyze the interplay between vibrational and electronic degrees of freedom in charge transport across a molecular single-electron transistor. We focus on the wide class of molecules which possess quasi-degenerate vibrational…
Bistability in nanomechanical resonators can be exploited for sensing, signal processing, and memory applications due to its potential for switching and high sensitivity to external stimuli. External vibration can be used to drive a…
Coulomb and spin blockade spectroscopy investigations have been performed on an electrostatically defined ``artificial molecule'' connected to spin polarized leads. The molecule is first effectively reduced to a two-level system by placing…
Polar molecules in selected quantum states can be guided, decelerated, and trapped using electric fields created by microstructured electrodes on a chip. Here we explore how transitions between two of these quantum states can be induced…
Transport through molecular magnets is studied in the regime of strong coupling to the leads. We consider a resonant-tunneling model where the electron spin in a quantum dot or molecule is coupled to an additional local, anisotropic spin…