Related papers: Modelling surface restructuring by slow highly cha…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
Surface reconstructions on the polar ZnO(0001) surface are investigated using empirical potential models. Several possible reconstructions based around triangular motifs are investigated. The quenching of the dipole moment in the material…
With nanoelectronics reaching the limit of atom-sized devices, it has become critical to examine how irregularities in the local environment can affect device functionality. Here, we characterize the influence of charged atomic species on…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
We report an investigation of the suitability of quantum embedding for modeling the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride…
We demonstrate in both laboratory and numerical experiments that ion bombardment of a modestly sloped surface can create knife-edge like ridges with extremely high slopes. Small pre-fabricated pits expand under ion bombardment, and the…
In the quest for better energy storage solutions, the role of designing effective electrodes is crucial. Previous research has shown that using materials like single-side fluorinated graphene can improve the stability of ion insertion in…
We analyze how bound-state excitation, electron exchange and the residual binding potential influence above-threshold ionization (ATI) in Helium prepared in an excited $p$ state, oriented parallel and perpendicular to a linearly polarized…
Tailoring the physical properties of complex materials for targeted applications requires optimizing the microstructure and crystalline defects that influence electrical and thermal transport, and mechanical properties. Laser surface…
Energetic particle irradiation of solids can cause surface ultra-smoothening, self-organized nanoscale pattern formation, or degradation of the structural integrity of nuclear reactor components. Periodic patterns including high-aspect…
The presence of a strong magnetic background can modify the nature and the dynamics of the chiral phase transition at finite temperature. We compute the modified effective potential in the linear sigma model with quarks to one loop in the…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
Surface alloying can alter surface electronic and magnetic properties, which are key parameters when developing new materials tailored for specific applications. A magnetic surface alloy was formed by depositing Sb on Ni(111) at elevated…
pH of a solution is the ratio of H+/OH- ions. The relative ratio of these charges may affect forming bonds during a hydrothermal synthesis by influencing electronic clouds of participant ions, which can modify the structure and hence…
Alkali halide (100) surfaces are anomalously poorly wetted by their own melt at the triple point. We carried out simulations for NaCl(100) within a simple (BMHFT) model potential. Calculations of the solid-vapor, solid-liquid and…
We present the results of an ab initio study of magnetic properties of Fe, Co and Ni surfaces. In particular, we discuss their electronic structure and magnetic exchange interactions (Jij), as obtained by means of a combination of density…
The effect of a solid-vacuum interface on the properties of a strongly coupled electron-phonon system is analyzed using dynamical mean-field theory to solve the Holstein model in a semi-infinite cubic lattice. Polaron formation is found to…
Charged pattern formation on the surfaces of self--assembled cylindrical micelles formed from oppositely charged heterogeneous molecules such as cationic and anionic peptide amphiphiles is investigated. The net incompatibility $\chi$ among…
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…
It is known that swift heavy ion (SHI) irradiation at temperatures below $\sim$1000 K does not cause structural damage in the bulk SiC. However, the effect of the SiC film thickness on the formation and structure of SHI tracks over a wide…