Related papers: Bias-dependent local structure of water molecule a…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
In order to rigorously evaluate the energy and dipole moment of a certain configuration of molecules one needs to solve the Schr\"odinger equation. Repeating this for many different configurations allows one to determine the potential…
Understanding the effect of electric fields on the physical and chemical properties of two-dimensional (2D) nanostructures is instrumental in the design of novel electronic and optoelectronic devices. Several of those properties are…
We investigate the formation of the one-dimensional channels on the topological surface under the gate electrode. The energy dispersion of these channels is almost linear in the momentum with the velocity sensitively depending on the…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
We apply non-local density functional formalism to describe an equilibrium distribution of the water-like fluid in the asymmetric nanoscale junction presenting an atomic force microscope (AFM) tip dwelling above an arbitrary surface. The…
An electrode contact-related mechanism for the operational instability of organic electronic devices is proposed and confirmed via observation of a water-induced change in charge-injection barrier eights at the…
The surface charge of a water interface determines many fundamental processes in physical chemistry and interface science, and it has been intensively studied for over a hundred years. We summarize experimental methods to characterize the…
In this paper we calculate the time-dependent forces between a swift electron traveling at constant velocity and a metallic nanoparticle made of either aluminum or gold. We consider that the nanoparticle responds as an electric point dipole…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
A new approach for determining the binding energies of charged particles, such as ions and electrons, on dielectric surfaces in cryogenic liquids is introduced. The experimental technique outlined in this paper is employed to observe the…
New two diemensional structures nanoribbon including phosphorus and germanium atoms are introduced for the nanoelectronic applications. Under various bias voltages, the electronic transport in the systems have been studied within the…
Two-terminal spintronic devices remain challenging to model under realistic operating conditions, where the interplay of complex electronic structures, correlation effects and bias-driven non-equilibrium dynamics may significantly impact…
The ab initio simulation of charged interfaces in the framework of density functional theory (DFT) is heavily employed for the study of electrochemical energy conversion processes. The capacitance is the primary descriptor for the response…
The computational study of energy storage and conversion processes calls for simulation techniques that can reproduce the electronic response of metal electrodes under electric fields. Despite recent advancements in machine-learning methods…
The uniform electron gas placed between two reservoirs is used as a model system for molecular junctions under an external bias. The energetics of the electron gas are calculated by generalizing the Thomas-Fermi-Dirac (TFD) model to…
The properties of lithium metal are key parameters in the design of lithium ion and lithium metal batteries. They are difficult to probe experimentally due to the high reactivity and low melting point of lithium as well as the microscopic…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
We discuss the effect of an external electric field on the wetting of a solid surface by liquid. To this end, we use a model of the two-level-atom fluid for which the changes in interatomic interactions due to the presence of the field can…
Due to the potential application of regulating droplet shape by external fields in microfluidic technology and micro devices, it becomes increasingly important to understand the shape formation of a droplet in the presence of an electric…