相关论文: Indirect Mechanism of Au adatom Diffusion on the S…

We introduce new adaptive artificial anti-diffusion (AAAD) methods for one- and two-dimensional hyperbolic systems of conservation laws. The key idea is to reduce the amount of numerical dissipation present in a given numerical method by…

The dynamics of a freely diffusing particle in a two-dimensional channel with cross sectional area $A(x)$, can be effectively described by a one-dimensional diffusion equation under the action of a potential of mean force $U(x)=-k_BT\ln…

A method to derive the corrections for the dispersion of the reaction plane at intermediate energies is proposed. The method is based on the correlated, non-isotropic Gaussian approximation. It allowed to construct the excitation function…

First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule…

Numerical and semi-analytical models are presented for photon-enhanced-thermionic-emission (PETE) devices. The models take diffusion of electrons, inhomogeneous photogeneration, and bulk and surface recombination into account. The…

TiO2 is a technologically important material. In particular, its anatase polymorph plays a major role in photocatalysis, which can also accommodate charged and neutral vacancies. There is, however, scant theoretical work on the vacancy…

We have studied the trends in CO adsorption on close-packed metal surfaces: Co, Ni, Cu from the 3d row, Ru, Rh, Pd, Ag from the 4d row and Ir, Pt, Au from the 5d row using density functional theory. In particular, we were concerned with the…

Understanding the dispersion process of supported catalysts is crucial for synthesizing atomic-level dispersed catalysts and precisely manipulating their chemical state. However, the underlying dispersion mechanism remains elusive due to…

A grand challenge in fundamental physics and practical applications is overcoming wave diffusion to deposit energy into a target region deep inside a diffusive system. While it is known that coherently controlling the incident wavefront…

Injecting charge into dangling bond wires on Si(001) has been shown to induce polarons, which are weakly coupled to the underlying bulk phonons. We present elevated temperature tight binding molecular dynamics simulations designed to obtain…

Diffusion of dopants in rutile is the fundamental process that determines the performance of many devices in which rutile is used. The diffusion behavior is known to be highly sample-dependent, but the reasons for this are less well…

Energy barriers for different moves of a single Rh adatom in the vicinity of steps on Rh(111) surface are studied with molecular statics. Interatomic interactions are modeled by the semi-empirical many-body Rosato-Guillope-Legrand…

In this paper we present a computer simulation of a random walk (RW) for diffusion on a rearranging lattice. The lattice consists of two types of sites -- one good conducting (type 1) and the other poor conducting (type 2), distributed at…

The diffraction of fast atoms at crystal surfaces is ideal for a detailed investigation of the surface electronic density. However, instead of sharp diffraction spots, most experiments show elongated streaks characteristic of inelastic…

In many high-profile applications, such as nuclear fusion and pumping of active media of short-wavelength lasers, it is necessary to achieve high specific input of power of an electromagnetic beam in a target. Diffraction sets the lower…

The diffusion of an artificial active particle in a two-dimensional periodic pattern of stationary convection cells is investigated by means of extensive numerical simulations. In the limit of large P\'eclet numbers, i.e., for…

Ambient backscatter communications have been identified for ultra-low energy wireless communications. Indeed, a tag can send a message to a reader without emitting any wave and without battery, simply by backscattering the waves generated…

Enhanced diffusion of gold atoms into silicon substrate has been studied in Au thin films of various thicknesses (2.0, 5.3, 10.9 and 27.5 nm) deposited on Si(111) and followed by irradiation with 1.5 MeV Au2+ at a flux of 6.3x10^12 ions…

A quantum Markovian activated atom-surface diffusion model with interacting adsorbates is proposed for the intermediate scattering function, which is shown to be complex-valued and factorizable into a classical-like and a quantum-mechanical…

Our ab initio calculations of CO adsorption on several low and high miller index surfaces of Cu show that the adsorption energy increases as the coordination of the adsorption site decreases from 11 to 6, in qualitative agreement with…