Related papers: Electrostatic potential profiles of molecular cond…
We calculate non-perturbatively the inelastic effects on the conductance through a conjugated molecular wire-metal heterojunction, including realistic electron-phonon coupling. We show that at sub-band-gap energies the current is dominated…
In recent years, optical and electronic properties of metal-organic frameworks (MOFs) have increasingly shifted into the focus of interest of the scientific community. Here, we discuss a strategy for conveniently tuning these properties…
Ice-water, water-vapor interfaces and ice surface are studied by molecular dynamics simulations with the SPC/E model of water molecules having the purpose to estimate the profiles of electrostatic potential across the interfaces. We have…
We theoretically study the transport properties of a supramolecular spin valve, consisting of a carbon nanotube with two attached magnetic molecules, weakly coupled to metallic contacts. The emphasis is put on analyzing the change of the…
Transport properties of metal-molecule-metal junctions containing monolayer of conjugated and saturated molecules with characteristic dimensions in the range of 30-300 nm are correlated with microscopic topography, stress and chemical…
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…
Quantum transport in a narrow constriction, and in the presence of a finite-range time-modulated potential, is studied. The potential is taken the form $V(x,t) = V_{0} \theta(x)\theta(a-x)\cos(\omega t)$, with $a$ the range of the potential…
In molecular charge transport, transition voltage spectroscopy (TVS) holds the promise that molecular energy levels can be explored at bias voltages lower than required for resonant tunneling. We investigate the theoretical basis of this…
The dynamics of the transported powder determines the functionality and safety of pneumatic conveying systems. The relation between the carrier gas flow, induced by the flown-through geometry, and the powder flow pattern is not clear yet…
We derive an explicit expression for the quantum conductivity of a molecular wire containing a redox center, which is embedded in an electrochemical environment. The redox center interacts with the solvent, and the average over the solvent…
The classical picture of the force on a capacitor assumes a large density of electronic states, such that the electrochemical potential of charges added to the capacitor is given by the external electrostatic potential and the capacitance…
We study linear electron transport through a molecular wire sandwiched between nanotube leads. We show that the presence of such electrodes strongly influences the calculated conductance. We find that depending on the quality and geometry…
Under the most common experimental conditions, the adsorption of proteins to solid surfaces is an spontaneous process that leads to a rather compact layer of randomly oriented molecules. Due to the importance of this process for the…
We experimentally investigate the charge induction mechanism across gated, narrow, ballistic graphene devices with different degrees of edge disorder. By using magnetoconductance measurements as the probing technique, we demonstrate that…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
We present a systematic study of the ballistic electron conductance through sp and 3d transition metal atoms attached to copper and palladium crystalline electrodes. We employ the 'ab initio' screened Korringa-Kohn-Rostoker Green's function…
The use of electrostatic ion beam traps require to set many potentials on the electrodes (ten in our case), making the tuning much more difficult than with quadrupole traps. In order to obtain the best trapping conditions, an analytical…
In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…
Diamond, a well-known wide-bandgap insulator, becomes a low-temperature superconductor upon substitutional doping of carbon with boron. However, limited boron solubility and significant lattice disorder introduced by boron doping prevent…
Charged colloidal crystals exhibit a subtle interplay between electrostatic screening and elastic deformation. In an anisotropic elastic medium the coupling between dilation and the local ionic environment becomes direction dependent,…