相关论文: Hydrogen Atom Scattering at the Al$_2$O$_3$(0001) …
Alumina (Al$_{2}$O$_{3}$) is a key material for thin-film growth and heterogeneous catalysis, where the atomic surface structure critically impacts performance. Using noncontact atomic force microscopy (nc-AFM) combined with density…
Surface wettability has a huge influence on its functional properties. For example, to minimize smudging, surfaces should be able to repel oil droplets. To quantify surface wettability, the most common approach is to measure the contact…
In this article, we study the classical chaotic scattering of a He atom off a harmonically vibrating Cu surface. The three degrees of freedom (3- dof) model is studied by first considering the non-vibrating 2-dof model for different values…
Scattering is an important phenomenon which is observed in systems ranging from the micro- to macroscale. In the context of nuclear reaction theory the Heidelberg approach was proposed and later demonstrated to be applicable to many chaotic…
Nanoparticle sintering remains a critical challenge in heterogeneous catalysis. In this work, we present a unified deep potential (DP) model for Cu nanoparticles on three Al$_2$O$_3$ surfaces ($\gamma$-Al$_2$O$_3$(100),…
We report that calculating the Gibbs free energy of the alpha-Al_2O_3 (0001) surfaces in equilibrium with a realistic environment containing both oxygen and hydrogen species is essential for obtaining theoretical predictions consistent with…
Scattering resonances play a central role in collision processes in physics and chemistry. They help building an intuitive understanding of the collision dynamics due to the spatial localization of the scattering wavefunctions. For…
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outcomes. Molecular dynamics with electronic friction…
Hydrogen embrittlement can cause a dramatic deterioration of the mechanical properties of high-strength metallic materials. Despite decades of experimental and modelling studies, the exact underlying mechanisms behind hydrogen embrittlement…
This chapter deals with atom-wall interaction occurring in the "long-range" regime (typical distances: 1-1000 nm), when the electromagnetic fluctuations of an isolated atom are modified by the vicinity with a surface. Various regimes of…
Erosion of surface atoms of solid materials by ion bombardment (surface-sputtering) causes nano-ripples and quantum dots to self-organise on the surfaces. The self-organisation had been shown, in some sputtering experiments, to be…
We have applied a double decoupled localized level Anderson-Newns Hamiltonian to the analysis of surface effects upon the ionized fraction $\mathcal{R}_{+}$ of sputtered atoms from a metal surface. Electronic excitations, induced in the…
A quantum Markovian activated atom-surface diffusion model with interacting adsorbates is proposed for the intermediate scattering function, which is shown to be complex-valued and factorizable into a classical-like and a quantum-mechanical…
The formalism to describe electron scattering reactions on two-neutron halo nuclei is developed. The halo nucleus is described as a three-body system (core+n+n), and the wave function is obtained by solving the Faddeev equations in…
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…
During many of its applications (especially as a catalyst support material), MoO3 acts as a medium for hydrogen storage via hydrogen spillover (H atom donation from proton and electron sources to a support), for which the energetics of H…
The increasing density of space objects in low-Earth orbit highlights the critical need for accurate orbit predictions to minimise operational disruptions. One significant challenge lies in accurately modelling the interaction of gas…
The interactions of atomic and molecular hydrogen with bare interstellar dust grain surfaces are important for understanding H2 formation at relatively high temperatures (>20 K). We investigate the diffusion of physisorbed H atoms and the…
Properly modeling and predicting the scattering response of a metasurface is a particularly challenging task. This has been shown to be especially difficult if the metasurface supports both local and nonlocal interactions, in the form of…
We use the Newns-Anderson Hamiltonian to describe many-body electronic processes that occur when hyperthermal alkali atoms scatter off metallic surfaces. Following Brako and Newns, we expand the electronic many-body wavefunction in the…