相关论文: Hydrogen Atom Scattering at the Al$_2$O$_3$(0001) …
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
The paper uses the spring potential to present interaction between the coarse-grained interfacial particles of the $\alpha$-Al2O3/$\alpha$-Al2O3 and $\alpha$-Fe2O3/$\alpha$-Fe2O3 contacts in the sliding friction study of these micron-scale…
Alloy nanocatalysts have found broad applications ranging from fuel cells to catalytic converters and hydrogenation reactions. Despite extensive studies, identifying the active sites of nanocatalysts remains a major challenge due to the…
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…
Although the spectral lines of hydrogen contain valuable information on the physical properties of a variety of astrophysical plasmas, including the upper solar chromosphere, relatively little is known about their scattering polarization…
We develop a microscopic theory of the scattering, transmission, and sticking of 4He atoms impinging on a superfluid 4He slab at near normal incidence, and inelastic neutron scattering from the slab. The theory includes coupling between…
The behavior of the subsystem of hydrogen atoms of the KIO_3*HIO_3 crystal, whose IR absorption spectra exhibit equidistant submaximums in the vicinity of the maximums in the frequency range of stretching and bending vibrations of OH bonds,…
Neutron scattering and molecular dynamics studies were performed on a concentrated aqueous tetramethylammonium (TMA) chloride solution to gain insight into the hydration shell structure of TMA, which is relevant for understanding its…
In this work we first study the quantum diffusion in a volume of a crystalline solid at high interstitial concentrations when the effects of the short-range interactions between the diffusing particles are to be factors. Within the scope of…
Kinetics of model catalytic processes proceeding on inhomogeneous surfaces is studied. We employ an extended mean-field model that takes into account surface inhomogeneities. The influence of surface diffusion of adsorbent on the kinetics…
This paper deals with the modeling of the interstellar hydrogen atoms (H atoms) distribution in the heliosphere. We study influence of the heliospheric interface, that is the region of the interaction between solar wind and local…
The study of the formation of molecular hydrogen on low temperature surfaces is of interest both because it allows to explore elementary steps in the heterogeneous catalysis of a simple molecule and because of the applications in…
Nuclear interactions play a key role for the stability of atomic nuclei and stellar environments. Successful parametrization and models of these interactions, developed in the last decades, accurately reproduce all the proton and neutron…
The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature,…
Interstellar hydrogen atoms (H atoms) penetrate into the heliosphere through the region of the solar wind interaction with the interstellar plasma due to their large mean free path. Resonant charge exchange of H atoms with protons has been…
The low energy scattering of heavy positively charged particles on hydrogen atoms (H) are investigated by solving the Faddeev equations in configuration space. A resonant value of the pH scattering length, $a=750\pm 5$ a.u., in the pp…
The hydrogen dynamics on a graphene sheet is studied in the presence of carbon vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) simulations, using a tight-binding Hamiltonian fitted to density-functional…
We investigate deuterium atoms adsorbed on the surface of liquid helium in equilibrium with a vapor of atoms of the same species. These atoms are studied by a sensitive optical method based on spectroscopy at a wavelength of 122 nm,…