Related papers: Curvature effect on the interaction between folded…
Traditional laws of friction believe that the friction coefficient of two specific solids takes constant value. However, molecular simulations revealed that the friction coefficient of nanosized asperity depends strongly on contact size and…
The Schrodinger equation for an electron near an azimuthally symmetric curved surface $\Sigma$ in the presence of an arbitrary uniform magnetic field $\mathbf B$ is developed. A thin layer quantization procedure is implemented to bring the…
We study the interactions between Fe(II) aqua complexes and surfaces of goethite (alpha-FeOOH) by means of density functional theory calculations including the so-called Hubbard U correction to the exchange-correlation functional. Using a…
Contact between an elastic manifold and a rigid substrate with a self-affine fractal surface is reinvestigated with Green's function molecular dynamics. Stress and contact autocorrelation functions (ACFs) are found to decrease…
We investigate the static and dynamic behaviors of a Br adlayer electrochemically deposited onto single-crystal Ag(100) using an off-lattice model of the adlayer. Unlike previous studies using a lattice-gas model, the off-lattice model…
This work addresses a longstanding theoretical discrepancy using Density Functional Theory (DFT) with experimental observations of CO binding trends on electrocatalytically relevant metals for the CO2 reduction reaction (CO2RR). By…
Ion clustering has been proposed as a mechanism leading to the peculiar 'anomalous underscreening' phenomenon seen for electrostatic interactions between charge surfaces immersed in concentrated electrolytes. These interactions have been…
Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…
We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with…
A recently proposed step-by-step procedure, to merge the low-energy physics of the $\pi$-bonds electrons of graphene, and quantum field theory on curved spacetimes, is recalled. The last step there is the proposal of an experiment to test a…
We study the curvature-induced bound states and the coherent transport properties for a particle constrained to move on a truncated cone-like surface. With longitudinal hard wall boundary condition, the probability densities and spectra…
The so-called spin-orbit proximity effect experimentally realized in graphene (G) on several different heavy metal surfaces opens a new perspective to engineer the spin-orbit coupling (SOC) for new generation spintronics devices. Here, via…
Motivated to understand the behavior of biological filaments interacting with membranes of various types, we study a theoretical model for the shape and thermodynamics of intrinsically-helical filaments bound to curved membranes. We show…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
For a film of liquid on a solid surface, the binding potential $g(h)$ gives the free energy as a function of the film thickness $h$ and also the closely related structural disjoining pressure $\Pi = - \partial g / \partial h$. The wetting…
We describe the results of atomic-level stick-slip friction measurements performed on chemically-modified graphite, using atomic force microscopy (AFM). Through detailed molecular dynamics simulations, coarse-grained simulations, and…
This article introduces a new approach to discrete curvature based on the concept of effective resistances. We propose a curvature on the nodes and links of a graph and present the evidence for their interpretation as a curvature. Notably,…
The effect of hydrogen adsorption on the magnetic properties of an Fe$_3$ cluster immersed in a Cu(111) surface has been calculated using densifty functional theory and the results used to parametrize an Alexander-Anderson model which takes…
The formation of interface dipoles in self-assembled monolayers (SAMs) of --CH$_3$ and --CF$_3$ terminated short-chain alkanethiolates on Ag(111) is studied by means of density functional theory calculations. The interface dipoles are…