Related papers: Electrical molecular switch addressed by chemical …
We present a systematic study of the magnetization in YbRh$_{2}$Si$_{2}$ under slightly negative (6?% Ir substitution) and positive (7% Co substitution) chemical pressure. We show how the critical field $H_{0}$, associated with the…
We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…
We discuss the electronic transport through molecules in the Kondo regime. We concentrate here on the influence of molecular vibrations. Two types of vibrations are investigated: (i) the breathing internal molecular modes, where the…
The high carrier mobility in graphene promises its utility in electronics applications. Azobenzene is a widely studied organic molecule for switchable optoelectronic devices that can be synthesized with a wide variety of ligands and…
Asymmetric i/V curves with respect to the polarity of the voltage bias were observed in the Hg-Au junctions containing bilayers of alkanethiols of different chain length. Larger current resulted when a negative bias was applied to the metal…
We theoretically investigate electron transport through an Aharonov-Bohm interferometer containing laterally coupled double quantum dots. We introduce the indirect coupling parameter $\alpha$, which characterizes the strength of the…
The simplicity of single-molecule junctions based on direct bonding of a small molecule between two metallic electrodes make them an ideal system for the study of fundamental questions related to molecular electronics. Here we study the…
The transition between two distinct mechanisms for the laser-induced field-free orientation of CO molecules is observed via measurements of orientation revival times and subsequent comparison to theoretical calculations. In the first…
Charge migration (CM) is a coherent attosecond process that involves the movement of localized holes across a molecule. To determine the relationship between a molecule's structure and the CM dynamics it exhibits, we perform systematic…
We report the structural, elastic and vibrational properties of five ionic-molecular solid oxidizers MNO$_3$ (M = Li, Na, K) and MClO$_3$ (M = Na, K). By treating long range electron-correlation effects, dispersion corrected method leads to…
Molecular electronics targets tiny devices exploiting the electronic properties of the molecular orbitals, which can be tailored and controlled by the chemical structure/conformation of the molecules. Many functional devices have been…
Cosine-shaped bands that occur in DFT-based electronic band structures for MgB2 are further analyzed with calculations along reciprocal directions parallel to the high symmetry G-A direction at regular intervals along G-M. Band degeneracies…
We analyze the electronic transport through a model spin-1 molecule as a function of temperature, magnetic field and bias voltage. We consider the effect of magnetic anisotropy, which can be generated experimentally by stretching the…
One promising route toward encoding information is to utilize the two stable electronic states of a spin crossover molecule. However, while this property is clearly manifested in transport across single molecule junctions, evidence linking…
Spontaneous emission of quantum emitters can be modified by engineering their optical environment. This allows a resonant nanoantenna to significantly modify the radiative properties of a quantum emitter. In this article, we go beyond the…
In the present work we have studied the dynamics of dipolar atom-molecular Bose Einstein Condensates coupled via Feshbach Resonance in a double well potential. We have numerically solved four coupled GP like equations, two for left well and…
Using a model comprising a 2-level bridge connecting free electron reservoirs we show that coupling of a molecular bridge to electron-hole excitations in the leads can markedly effect the source-drain current through a molecular junction.In…
We present a time-independent quantum formalism to describe the dynamics of molecules with permanent electric dipole moments in a two-dimensional confined geometry such as a one-dimensional optical lattice, in the presence of an electric…
We report transport measurements through a single-molecule magnet, the Mn12 derivative [Mn12O12(O2C-C6H4-SAc)16(H2O)4], in a single-molecule transistor geometry. Thiol groups connect the molecule to gold electrodes that are fabricated by…
Using non-equilibrium renormalized perturbation theory, we calculate the retarded and lesser self energies, the spectral density rho(omega) near the Fermi energy, and the conductance G through a quantum dot as a function of a small bias…