相关论文: The relevance of structural variability in the tim…
The contact of water with semiconductors typically changes its surface electronic structure by oxidation or corrosion processes. A detailed knowledge - or even control of - the surface structure is highly desirable, as it impacts the…
Intentional breaking of the lattice symmetry in solids is a key concept to alter the properties of materials by modifying their electronic band structure. However, the correlation of strain-induced effects and breaking of the lattice…
The effects of oxygen adsorption on the reflectance anisotropy spectrum (RAS) of reconstructed Si(100):O surfaces at sub-monolayer coverage (first stages of oxidation) have been studied by an ab initio DFT-LDA scheme within a plane-wave,…
The initial interaction of water with semiconductors determines the electronic structure of the solid-liquid interface. The exact nature of this interaction is, however, often unknown. Here, we study gallium phosphide-based surfaces exposed…
The molecular water structure at charged aqueous interfaces is shaped by interfacial electric fields, which can induce significant anisotropy in the molecular orientations extending over nanometer-scale distances. Despite great relevance,…
The unique structural properties of interfacial water are at the heart of a vast range of important processes in electrochemistry, climate science, and biophysics. At interfaces, water molecules exhibit preferential orientations and an…
The air-water interface is a highly prevalent phase boundary with a far-reaching impact on natural and industrial processes. Water molecules behave differently at the interface compared to the bulk, exhibiting anisotropic orientational…
We study the initial interaction of adsorbed H2O with P-rich and Ga-rich GaP(100) surfaces. Atomically well defined surfaces are prepared by metal-organic vapour phase epitaxy and transferred contamination-free to ultra-high vacuum, where…
Indium phosphide and derived compound semiconductors are materials often involved in high-efficiency solar water splitting due to their versatile opto-electronic properties. Surface corrosion, however, typically deteriorates the performance…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
We investigated the stable silicon (113) surface with a 3x2ADI reconstruction by ab-initio methods. The ground state properties have been obtained using the density-functional theory. We present the dispersion of the electronic band…
To comprehend the complexities of the ice-water interface, we perform a study that attempts to correlate the altered dynamics of water to its perturbed structure at, and due to, the interface. The deviation from bulk values of structural…
Mesoscale water-hydrophobic interfaces are of fundamental importance in multiple disciplines, but their molecular properties have remained elusive for decades due to experimental complications and alternate theoretical explanations.…
The notion that large electric fields at the air-water interface catalyze spontaneous chemical reactions has sparked significant debate, with far reaching implications for atmospheric chemistry and interfacial reactivity. Using vibrational…
We study the structure and dynamics of liquid water in contact with Pd and Au (111) surfaces using \emph{ab initio} molecular dynamics simulations with and without van der Waals interactions. Our results show that the structure of water at…
Recent experimental developments showed that the use of the radiation pressure, induced by a continuous laser wave, to control fluid-fluid interface deformations at the microscale, represents a very promising alternative to electric or…
An accurate and simple analytical model for the computation of the reflection amplitude and phase of Reconfigurable Intelligent Surfaces is presented. The model is based on a transmission-line circuit representation of the RIS which takes…
Degradation in performances of air conditioners and refrigerators is caused by a frost formation and adhesion on the surface. In the present study, by means of the classical molecular dynamics simulation, we investigate how and how much the…
The structure of liquid water in the proximity of an interface can deviate significantly from that of bulk water, with surface-induced structural perturbations typically converging to bulk values at about ~1 nm from the interface. While…
Per- and polyfluoroalkyl substances are a class of synthetic chemical compounds widely used as coatings to lower surface energies. Yet the microscopic mechanisms of their weak interaction with water and organic compounds remain poorly…