Related papers: Surface energies, work functions, and surface rela…
Motivated by often contradictory literature reports on size dependence of surface energy of gold nanoparticles, we performed an atomistic study combining molecular dynamics and \textit{ab initio} calculations. We show that in the case of Au…
Experimental determination of absolute surface energies remains a challenge. We propose a simple method based on two independent measurements on 3D and 2D equilibrium shapes completed by the analysis of the thermal fluctuation of an…
Classical molecular dynamics simulation with embedded atom method potential had been performed to investigate the surface structure and solidification morphology of aluminum nanoclusters Aln (n = 256, 604, 1220 and 2048). It is found that…
The adsorption of oxygen on the Ag(001) is investigated by means of density functional techniques. Starting from a characterization of the clean silver surfaces oxygen adsorption in several modifications (molecularly, on-surface,…
Surface energies of metal-based systems are important for determining the Wulff-constructed shapes of metal nanoparticles and understanding the stability. We have developed a coordination number-based model to predict the total energy of…
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} $GW$ approach. However, the computational cost of such $GW$ calculations for…
A key challenge in performing experiments with microparticles is controlling their adhesion to substrates. For example, levitation of a microparticle initially resting on a surface requires overcoming the surface adhesion forces to deliver…
We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of density-functional perturbation theory (DFPT). We…
We analyze the approximation by radial basis functions of a hypersingular integral equation on an open surface. In order to accommodate the homogeneous essential boundary condition along the surface boundary, scaled radial basis functions…
We investigate the influence of slab thickness on the electronic structure of the Si(100)-p(2x2) surface in density functional theory (DFT) calculations, considering both density of states and band structure. Our calculations, with slab…
First-principles methods have recently established themselves in the field of photocathode research to provide microscopic, quantum-mechanical characterization of relevant materials for electron sources. While most of the existing studies…
We theoretically study various aspects of the electron-surface optical phonon interaction effects in graphene on a substrate made of polar materials. We calculate the electron self-energy in the presence of the surface phonon-mediated…
As a second part of a previous paper, here the calculated electronic band structure of ideal Pt(100) and Pt(110) surfaces, studied using density functional theory and the empirical tight-binding method, is presented. A detailed discussion…
A systematic approach for the construction of a density functional for van der Waals interactions that also accounts for saturation effects is described, i.e. one that is applicable at short distances. A very efficient method to calculate…
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…
Solid-On-Solid (SOS) computer simulations are employed to investigate the sublimation of surfaces. We distinguish three sublimation regimes: layer-by-layer sublimation, free step flow and hindered step flow. The sublimation regime is…
Density functional theory and many-body (GW+BSE) calculations of transmittance, absorbance, and reflectance are performed on silicon and black phosphorus (BP). We find that a damping value of 0.01 used in the dielectric function calculation…
Surface energy is a fundamental property of materials and is particularly important in describing nanomaterials where atoms or molecules at the surface constitute a large fraction of the material. Traditionally, surface energy is considered…
Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conventional approaches. In local-orbital methods, relative to…
We study various properties of the gradients of solutions to harmonic functions on Lipschitz surfaces. We improve an exponential bound of Naber and Valtorta on the size of the superlevel sets for the frequency function to a sharp quadratic…