Related papers: Potential of monolayer charge
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
The surface or contact potential at the water liquid-vapor interface is discussed in relation to determinations of absolute ion hydration free energies and distributions of ions near the interface. It is shown that, rather than the surface…
Artifacts arise in the simulations of electrolytes using periodic boundary conditions (PBC). We show the origin of these artifacts are the periodic image charges and the constraint of charge neutrality inside the simulation box, both of…
We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…
In this article a new analytical description of the effective interaction potential for a charged particle in the field of two interfering laser beams is presented. The potential dependence on the lasers intensities, orientation and…
To take advantage of the exceptional properties of atomically thin transition metal dichalcogenides (TMDC) for advanced devices and catalysts, integration with metallic surfaces is an efficacious approach for facilitating charge carrier…
The electronic structure of ZnPc, from sub-monolayers to thick films, on bare and iodated Pt(111) is studied by means of X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS) and scanning tunneling microscopy (STM).…
At model water--vapor and water--solid interfaces, molecular ordering leads to charge oscillations and, thereby, to a spatially varying electrostatic potential. Atomistic simulations indicate that such ordering leads to an electric…
Electrons and holes are locally injected in a single pentacene monolayer island. The two-dimensional distribution and concentration of the injected carriers are measured by electrical force microscopy. In crystalline monolayer islands, both…
Monolayers of semiconducting transition metal dichalcogenides are a strongly emergent platform for exploring quantum phenomena in condensed matter, building novel opto-electronic devices with enhanced functionalities. Due to their atomic…
Charge injection into a molecule on a metallic interface is a key step in many photo-activated reactions. The energy barrier for injection is paralleled with the lowest particle and hole addition energies. We employ Green's function…
We use covariance and dimensional analysis to find expressions for the discontinuity of the potential and normal electric field across a flat surface with multipolar charge surface density in vacuum.
Using density-functional-theory we study the electronic and structural properties of a monolayer of Cu on the fcc (100) and (111) surfaces of the late 4d transition metals, as well as a monolayer of Pd on Mo bcc(110). We calculate the…
A charged Yukawa liquid confined in a slit nanopore is studied in order to understand excluded volume effects in the interaction force between the pore walls. A previously developed self-consistent scheme (S. Buyukdagli el al., J. Stat.…
Ionic liquids offer unique bulk and interfacial characteristics as battery electrolytes. Our continuum approach naturally describes the electrolyte on a macroscale. An integral formulation for the molecular repulsion,which can be…
Chain-like macromolecules (polymers) show characteristic adsorption properties due to their flexibility and internal degrees of freedom, when attracted to surfaces and interfaces. In this review we discuss concepts and features that are…
Macromolecules, when immersed in a polar solvent like water, become charged by a fixed surface charge density which is compensated by ``counter-ions'' moving out of the surface. Such classical particle systems exhibit poor screening…
The standard Maxwell formulation of the problem of polarized dielectrics suffers from a number of difficulties, both conceptual and practical. These difficulties are particularly significant in the case of liquid interfaces, where the…
Artificial magnetic conductors (AMCs) mimic the idealized boundary condition of a perfect magnetic conductor (PMC), which reflects electromagnetic waves with a preserved electric field and inverted magnetic field. Despite their usefulness,…
We explore interactions between equally charged surfaces, in the presence of simple salt and either neutral or monovalently charged polyampholytes. We consider the possibility of using these charged polymers as crude models of ion clusters.…