Related papers: Electrostatic potential profiles of molecular cond…
Understanding the local structure of water at the interfaces of metallic electrodes is a key problem in aqueous-based electrochemistry. Nevertheless, a realistic simulation of such setup is challenging, particularly when the electrodes are…
Electronic transport properties through some model quantum systems are re-visited. A simple tight-binding framework is given to describe the systems where all numerical calculations are made using the Green's function formalism. First, we…
Transport through molecular devices with weak tunnel coupling to the leads but with strong coupling to a single vibrational mode is considered in the case where the vibration is damped by coupling to the environment. In particular, we…
We perform an analysis of the combined effects of geometry and a magnetic field for the case of a charged particle on a helicoid. The effective quantum potentials for a charged spinless particle confined on a helicoid for two simple…
Conductance of an Au mono atomic contact was investigated under the electrochemical potential control. The Au contact showed three different behaviors depending on the potential: 1 $G_{0}$ ($G_{0}$ = $2e^{2}/h$), 0.5 $G_{0}$ and not-well…
By placing the biased tip of an atomic force microscope at a specific position above a semiconductor surface we can locally shape the potential landscape. Inducing a local repulsive potential in a two dimensional electron gas near a quantum…
When we place conducting bodies in electrolyte solutions, their surface potential $\Phi_s$ appears to be much smaller in magnitude than the intrinsic one $\Phi_0$ and normally does not obey the classical electrostatic boundary condition of…
The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…
A strict method is used to calculate the current-voltage characteristics of a double-stranded DNA. A more reliable model considering the electrostatic potential drop along an individual DNA molecular wire between the contacts is considered…
We present an efficient and robust numerical model for simulation of electrokinetic phenomena in porous networks over a wide range of applications including energy conversion, desalination, and lab-on-a-chip systems. Coupling between fluid…
We analyze and clarify the transport properties of a one-dimensional metallic nanoparticle array with interaction between charges restricted to charges placed in the same conductor. We study the threshold voltage, the I-V curves and the…
Statistically studied are the equilibrium characteristics of a subsystem of mobile charges of one sort, taking into account the subsystem of fixed charges of the opposite sign creating a compensating electric background. The distribution of…
The continuing miniaturization of microelectronics raises the prospect of nanometre-scale devices with mechanical and electrical properties that are qualitatively different from those at larger dimensions. The investigation of these…
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
We describe two different modes for electronically detecting an adsorbed molecule using a nanoscale transistor. The attachment of an ionic molecular target shifts the threshold voltage through modulation of the depletion layer…
The component of the neoclassical electrostatic potential that is non-constant on the magnetic surface, that we denote by $\tilde\varphi$, can affect radial transport of highly charged impurities, and this has motivated its inclusion in…
The electrostatic interaction between metal spheres is an influential component in the assembly of many nanoscale materials in chemistry. Here we derive a method to calculate the energy and polarizations of metal spheres in arbitrary…
Three-dimensional charge density maps computed by first-principles methods provide information about atom positions and the bonds between them, data which is particularly valuable when trying to understand the properties of point defects,…
We present measurements of the electric potential fluctuations on the surface of highly oriented pyrolytic graphite using electrostatic force and atomic force microscopy. Micrometric domain-like potential distributions are observed even…