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The assembly of colloidal cubic diamond is a challenging process since the shape and interaction parameters and the thermodynamic conditions where this structure is stable are elusive. The simultaneous use of shape-anisotropic particles and…
Understanding the chemical stability of Gas Electron Multipliers (GEMs) operated in CO$_2$-based mixtures is essential for improving detector longevity and reliability. In this work, we investigate the interaction between CO$_2$ molecules…
Off-lattice Grand Canonical Monte Carlo simulations of the clean diamond (111) surface, based on the effective many-body Brenner potential, yield the $(2\times1)$ Pandey reconstruction in agreement with \emph{ab-initio} calculations and…
Using density-functional theory (DFT) we investigate the incorporation of oxygen directly below the Rh(111) surface. We show that oxygen incorporation will only commence after nearly completion of a dense O adlayer (\theta_tot = 1.0…
We have investigated the structure of Co$_2$CO$_3$(OH)$_2$ using Density Functional Theory (DFT) simulations as well as Powder X-Ray Diffraction (PXRD) measurements on samples synthesized via deposition from aqueous solution. We consider…
We present a first-principles atomistic thermodynamics framework to describe the structure, composition and segregation profile of an alloy surface in contact with a (reactive) environment. The method is illustrated with the application to…
By performing first-principles molecular dynamics calculations, we systematically simulate the adsorption behavior of oxygen molecules on the clean and strained Pb(111) surfaces. The obtained molecular adsorption precursor state, and the…
Properties of the $\omega$ structure are investigated for 27 transition elements from the viewpoints of thermodynamical and mechanical stability based on first-principles calculations. The thermodynamical stability of the $\omega$ structure…
We study the photo-physical stability of ensemble near-surface nitrogen vacancy (NV) centers in diamond under vacuum and air. The optically detected magnetic resonance contrast of the NV centers was measured following exposure to laser…
We present lattice-gas modeling of the steady-state behavior in CO oxidation on the facets of nanoscale metal clusters, with coupling via inter-facet CO diffusion. The model incorporates the key aspects of reaction process, such as rapid CO…
The structure and dynamics of atomic oxygen adsorbed on Ag(410) and Ag(210) surfaces have been investigated using density functional theory. Our results show that the adsorption configuration in which O adatoms decorate the upper side of…
Here results of a systematic study on oxygen stoichiometry are reported for the first three members of the novel CoSr2(Y,Ce)sCu2O5+2s or Co-12s2 homologous series, i.e. Co-1212, Co-1222 and Co-1232 phases with a…
A method for obtaining a smooth, single crystal diamond surface is presented, whereby a sacrificial defective layer is created by implantation and graphitized by annealing before being selectively etched. We have used O+ at 240 keV, the…
Hydrogen is playing a crucial role in the green energy transition. Yet, its tendency to react with and diffuse into surrounding materials poses a challenge. Therefore, it is critical to develop coatings that protect hydrogen-sensitive…
Color center spins in diamond nanostructures are a key resource for emerging quantum technologies. Their innate surface proximity makes precise control of diamond surface chemistry essential for optimizing their functionality and charge…
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…
By simulating the dissociation of O2 molecules on the Be(0001) surface using the first-principles molecular dynamics approach, we propose a new atomistic model for the surface oxidation of sp metals. In our model, only the dissociation of…
Surfaces of natural diamonds etched in high-pressure experiments in H2O, CO2 and H2O-NaCl fluids were investigated using Atomic Force Microscopy. Partial dissolution of the crystals produced several types of surface features including the…
We investigate the effect of surface termination on the charge state of nitrogen vacancy centers, which have been ion-implanted few nanometers below the surface of diamond. We find that, when changing the surface termination from oxygen to…
The effects of plateau width and step edge kinking on carbon monoxide (CO)-induced restructuring of platinum surfaces were explored using molecular dynamics (MD) simulations. Platinum crystals displaying four different vicinal surfaces…