Related papers: Electron Localization on Molecular Surfaces by Met…
Using first-principles calculations, we systematically study the adsorption behaviors of molecular CO on the Be (0001) surface. By calculating the potential energy surfaces, we find that CO molecularly adsorbs on the Be surface with small…
The results of a study that helps understand the mechanisms of adsorption of polyelectrolytes on particles, using numerical simulation methods, specifically the one known as dissipative particle dynamics are reported here. The adsorption of…
We study the spontaneous symmetry breaking due to adsorption of Lithium atoms on polyacenes and aromatic molecules consistent on carbon rings with edges closed by bond of hydrogen atoms. Hartree Fock and DFT calculations were made for…
Within the framework of a model representing the potential of a graphene sheet U(z) as an electro-neutral layer formed by smeared carbon atoms, the effect of this potential on spectral characteristics of atoms adsorbed on a graphene sheet…
An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
We present a first-principles study of pre-equilibrium stopping power and projectile charge capture in thin aluminum sheets irradiated by 6 - 60 keV protons. Our time-dependent density functional theory calculations reveal enhanced stopping…
We propose a theoretical investigation of the physical adsorption of neutral comb-polymers with an adsorbing skeleton and non-adsorbing side-chains on a flat surface. Such polymers are particularly interesting as "dynamic coating" matrices…
The magnetic dipole absorption cross section of a spherically shaped metal particle was calculated in terms of kinetic approach. The particle considered was placed in the field of a plane electromagnetic wave. The model of boundary…
Contents: 5.1 Introduction 5.2 Concepts and definitions 5.3 The tight-binding picture of bonding 5.4 Adsorption of isolated adatoms 5.5 Alkali-metal adsorption: the traditional picture of on-surface adsorption 5.6 Substitutional adsorption…
In this paper, we evaluate of the adsorption/ desorption of ammonia molecules on a graphene surface by studying the Fermi level shift. Based on a physically plausible model, the adsorption and desorption rates of ammonia molecules on…
The paper analyzes some experiments on Raman scattering by molecules adsorbed on the face (111) of silver monocrystals performed by A. Campion et al. From the existence of the forbidden line of benzene, the conclusion about existence of the…
We investigate theoretically polygonal quantum rings and focus mostly on the triangular geometry where the corner effects are maximal. Such rings can be seen as short core-shell nanowires, a generation of semiconductor heterostructures with…
We present a sensitive characterization method to image the microstructure of lithium deposits in lithium-ion battery components by Conduction Electron Paramagnetic Resonance Imaging (CEPRI). The versatility of the method is demonstrated…
We propose that several mechanisms contribute to friction in a polymer melt adsorbed at a structured surface. The first one is the well known disentanglement of bulk polymer chains from the surface layer. However, if the surface is ideal at…
Surface adsorption is one of the fundamental processes in numerous fields, including catalysis, environment, energy and medicine. The development of an adsorption model which provides an effective prediction of binding energy in minutes has…
High-resolution spectroscopy allows one to probe weak interactions and to detect subtle phenomena. While such measurements are routinely performed on atoms and molecules in the gas phase, spectroscopy of adsorbed species on surfaces is…
The study of the adsorption phenomenon of helium began many decades ago with the discovery of graphite as a homogeneous substrate for investigation of physically adsorbed monolayer films. In particular, helium monoatomic layers on graphite…
We study the potential and the charge distribution across the interface of a plasma and a dielectric wall. For this purpose, the charge bound to the wall is modelled as a quasi-stationary electron surface layer which satisfies Poisson's…
Graphene has received a great deal of attention and this has more recently extended to boron nitride sheets (BNS) with a similar structure. Both have hexagonal lattices and it is only the alternation of atoms in boron nitride, which changes…