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We investigate the thermal and electronic collective fluctuations that contribute to the finite-temperature adsorption properties of flexible adsorbates on surfaces on the example of the molecular switch azobenzene C$_{12}$H$_{10}$N$_{2}$…
A relation between the energy of an elementary `insulating' excitation corresponding to the metal-insulator transition and the bandgap width in a semiconductor is obtained. An effect of atomic relaxation on the temperature and pressure…
We examine the impact of a complex absorbing potential on electron transport, both in the continuum and on a lattice. This requires the use of non-Hermitian Hamiltonians; the required formalism is briefly outlined. The lattice formulation…
The Sudden Approximation (SA) for scattering of atoms from surfaces is generalized to allow for double collision events and scattering from time-dependent quantum liquid surfaces. The resulting new schemes retain the simplicity of the…
We study the effect of atomic relaxation on the structure of moir\'e patterns in twisted graphene on graphite and double layer graphene by large scale atomistic simulations. The reconstructed structure can be described as a superlattice of…
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…
Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how…
We study the modification to the energy level shifts of an atom induced by the quenched monopolar charge disorder inside the bulk of neighboring dielectric slabs as well as their surfaces. By assuming that the charge disorder follows…
The wrapping equilibria of one and two adsorbing cylinders are studied along a semi-flexible filament (polymer) due to the interplay between elastic rigidity and short-range adhesive energy between the cylinder and the filament. We show…
The observation of quantum light emission from atomically thin transition metal dichalcogenides has opened a new field of applications for these material systems. The corresponding excited charge-carrier localization has been linked to…
The interaction of discrete breathers with the primary lattice defects in transition metals such as vacancy, dislocation, and surface is analyzed on the example of bcc iron employing atomistic simulations. Scattering of discrete breathers…
This study combines surface-sensitive photoemission experiments with density functional theory (DFT) to give a microscopic description of H adsorption-induced modifications of the ZnO(10${\overline{1}}$0) surface electronic structure. We…
Copper is a good CO2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity is low. Experiments have shown that admixture of other elements can help, and computational screening studies have pointed out various…
We investigate a lattice model of comb copolymers that can adsorb at a surface and that are subject to a force causing desorption. The teeth and the backbone of the comb are chemically distinct and can interact differently with the surface.…
The adsorption behavior of ions at liquid-vapor interfaces exhibits several unexpected yet generic features. In particular, energy and entropy are both minimum when the solute resides near the surface, for a variety of ions in a range of…
The collective interactions of nanoparticles arranged in periodic structures give rise to high-$Q$ in-plane diffractive modes known as surface lattice resonances. While these resonances and their broader implications have been extensively…
We propose a mechanism to control the interaction between adsorbates on graphene. The interaction between a pair of adsorbates---the change in adsorption energy of one adsorbate in the presence of another---is dominated by the interaction…
Lattice softness has a significant impact on charge carrier dynamics in condensed matter systems, contributing to the emergence of various properties and functions. Examples include the remarkable carrier lifetimes and defect tolerances of…
We report molecular dynamics simulation results on the equilibrium properties of polymer thin films adsorbed onto flat and curved substrates. We first systematically determine the contact angle of polymer droplets on flat substrates as a…
Breathing transitions represent recently discovered adsorption-induced structural transformations between large-pore and narrow-pore conformations in bistable metal-organic frameworks, such as MIL-53. We present a multiscale physical…