Related papers: Electrostatic potential profiles of molecular cond…
Both biological and artificial nanochannels in crooked shape exhibit unusual transportational characteristics, bringing about a challenge to the traditional theoretical analysis of nanofluidics, partly due to their complicated boundary…
Experiments on single ionic channels have contributed to a large extent to our current view on the function of cell membrane. In these experiments the main observables are the physical quantities: ionic concentration, membrane electrostatic…
We consider the electronic transport properties of phosphorus (P) doped silicon nanowires (SiNWs). By combining ab initio density functional theory (DFT) calculations with a recursive Green's function method, we calculate the conductance…
Electrical image potentials can be important in small spaces, such as nanoscale pores in porous electrodes, which are used in capacitive desalination and in supercapacitors. It will be shown here that inside pores in porous metallic…
Charge carrier transport through the probe-sample junction can have substantial consequences for outcomes of electrical and electromechanical atomic-force-microscopy (AFM) measurements. For understanding physical processes under the probe,…
The contact value of the charge profile for nonsymmetrical electrolytes is presented as the sum of three contributions. One of them is the normal component of the Maxwell electrostatic stress tensor. The second one is the surface…
High electrical conductance molecular nanowires are highly desirable components for future molecular-scale circuitry, but typically molecular wires act as tunnel barriers and their conductance decays exponentially with length. Here we…
A theoretical model of a single molecule coupled to many vibronic modes is presented. At low energies, transport is dominated by electron-vibron processes where transfer of an electron through the dot is accompanied by the…
A theoretical model of a single molecule coupled to many vibronic modes is presented. At low energies, transport is dominated by electron-vibron processes where transfer of an electron through the dot is accompanied by the…
In this work, we introduce Phi-Module, a universal plugin module that enforces Poisson's equation within the message-passing framework to learn electrostatic interactions in a self-supervised manner. Specifically, each atom-wise…
We present a current and charge conserving theory for the low frequency admittance of a two-dimensional electron gas connected to ideal metallic contacts and subject to a quantizing magnetic field. In the framework of the edge-channel…
Electrostatics in the solution phase is governed by free electrical charges such as ions, as well as by bound charges that arise when a polarizable medium responds to an applied field. In a local medium, described by a constant dielectric…
Ion transport in extremely narrow nanochannels has gained increasing interest in recent years due to its unique physical properties, and the technological advances that allow us to study them. It is tempting to approach this regime with the…
The effective barrier height between an electrode and a ferroelectric (FE) depends on both macroscopic electrical properties and microscopic chemical and electronic structure. The behavior of a prototypical electrode/FE/electrode structure,…
Any interface boundary in an equilibrium system of Coulomb particles is accompanied by the existence of a finite difference in the average electrostatic potential through this boundary. The discussed interface potential drop is a…
This paper devotes to formulating several multiscale models to study the effect of pH-dependent ionic inhomogeneity on the electrical potential distributions and the graded elastic properties of a nanoscale DNA film and the related bending…
In this work we continue the investigation of different approaches to conception and modeling of composite materials. The global method we focus on, is called 'stochastic homogenization'. In this approach, the classical deterministic…
The charge state of a molecule governs its physicochemical properties, such as conformation, reactivity and aromaticity, with implications for on-surface synthesis, catalysis, photo conversion and applications in molecular electronics. On…
We study the electronic properties of dual-gated electron-hole bilayers in which the two layers are separated by a perfectly opaque tunnel barrier. Combining an electrostatic and thermodynamic analysis with mean-field theory estimates of…
ElectroChemical Scanning Tunneling Microscopy (ECSTM) is gaining popularity as a tool to implement proof-of-concept single (bio)molecular transistors. The understanding of such systems requires a discussion of the mechanism of the…