Spectral method in axial channeling theory

The energy quantization of transverse particle motion in continuous potentials of atomic chains and planes can occur when fast charged particles travel in crystals. In the proposed paper, the energy levels of electrons moving in the mode of axial channeling in a system of parallel atomic chains have been found (Si crystal [110] chains have been used as an example). The energy eigenvalues were determined numerically using the so-called spectral method, which shows itself to good advantage in the problem of the plane channeling of charged particles in crystals.     

Investigations into the mechanism of material removal and surface modification at atomic scale on stainless steel using molecular dynamics simulation

A molecular dynamics simulation (MDS) has been carried out to investigate the material removal phenomenon of chemo-mechanical magnetorheological finishing (CMMRF) process. To understand the role of chemical assisted mechanical abrasion in CMMRF process, material removal phenomenon is subdivided into three different stages. In the first stage, new atomic bonds viz. Fe–O–Si is created on the surface of the workpiece (stainless steel). The second stage deals with the rupture of parent bonds like Fe–Fe on the workpiece. In the final stage, removal of material from the surface in the form of dislodged debris (cluster of atoms) takes place. Effects of process parameters like abrasive particles, depth of penetration and initial surface condition on finishing force, potential energy (towards secondary phenomenon such as chemical instability of the finished surface) and material removal at atomic scale have been investigated. It was observed that the type of abrasive particle is one of the important parameters to produce atomically smooth surface. Experiments were also conducted as per the MDS to generate defect-free and sub-nanometre-level finished surface (Ra value better than 0.2 nm). The experimental results reasonably agree well with the simulation results.     

Enhanced adsorbate raman scattering and surface plasmon radiation

We present the first experimental results which demonstrate a quadratic relationship between the enhanced Raman scattering from molecules on Ag surfaces and roughness-coupled surface-plasmon radiation. These results are interpreted by a model which includes both roughness assisted surface-plasmon scattering and radiative coupling.     

Kinetic physical etching for versatile novel design of well ordered self-affine nanogrooves

Ion bombardment at extreme grazing incidence leads to the formation of remarkably well ordered, one to two atomic layer deep, parallel grooves on a Cu(001) surface. These self-organized grooves are oriented parallel to the ion's plane of incidence and their period can be controlled between approximately 4 and 15 nm. We have identified two distinct temperature regimes: Between about 200 and 300 K the substrate temperature controls the period, while below 200 to about 150 K the ion energy does. The groove separation distribution shows distinct self-affine character. The physical origin of the novel nanostructures is discussed.     

Computer simulation of fast recoil ejection from single crystal surfaces

The computer simulation program MARLOWE is used to analyze the most probable surface recoil processes leading to ejection of atoms from (001) gold surfaces subsequent to the irradiation with 20 keV argon atoms. The occurence of two-and threedimensional mechanisms resulting from high-energy recoils involving one and two atomic layers is discussed for atoms ejected in a direction parallel to the plane of incidence. Generally, a close correspondence is found between the mechanisms involved and the features in the energy distributions. The occurence of direct and deflected recoils is confirmed, as well as mechanisms involving the generation of displacements in the two first atomic layers. The dependence of these mechanisms on the conditions of incidence and the ejection direction is investigated. It is suggested that three-dimensional effects, although dominating, mainly contribute to the background in the energy distributions. The intensities in the features in the energy distributions were found to be strongly influenced by shadowing; affecting both the one-and two-layer processes. The influence of thermal vibrations, surface defects and impurities is briefly examined.     

Multicrystal microundulator

The mode of propagation of relativistic, positively charged particles through a system of mutually oriented and periodically arranged ultrathin crystals whose thicknesses are equal to the half-period of the particle trajectory during planar channeling in a thick crystal is considered. In the case of an incidence angle that is less than the critical channeling angle, a certain fraction of particles is specularly reflected from the atomic planes of the crystal. Therefore, passing through a stack of crystals, a particle moves along quasiundulator trajectories. The characteristics of the radiation of a particle passing through such a “multicrystal microundulator” are found. The radiation spectrum is discrete, and the first-harmonic frequency and the number of harmonics in the spectrum are dependent on the distance between the crystals, the particle energy, and the potential of atomic planes of the crystal. Radiation is concentrated in a narrow cone in the direction of the average velocity of particles and is mainly polarized in a plane that is orthogonal to the atomic planes of the crystal. The microundulator can be composed of separate crystals with micron thicknesses and can be fabricated using modern methods of microlithography and micromechanics with deep, for example, plasmochemical etching of the crystal surface.     

Thermalization of atomic particles in gases

A model of the atomic particle thermalization process due to scattering in various gases with application of the Born-Mayer potential is presented. The thermalization process of atomic particles using the statistical modeling method is considered. Our thermalization model is adapted to a wide class of atomic collision partners, takes into account the real energy and angular distributions of atomic particle sources, and makes it possible to calculate the parameters of the spatial zone of their thermalization and transfer into the diffusion motion mode. The energy range of applicability for the atomic particle thermalization model is interesting for many applied problems in plasma physics, gas discharge, and ion plating processes.     

Surface plasmon assisted photoemission from Au nanoparticles on graphite

The resonant multiple excitation of collective modes in metallic nanoparticles using ultrashort laser pulses leads to an enhanced multiphoton photoemission from the particles. This effect is here demonstrated for the surface-plasmon resonance of Au nanoparticles on graphite. The shape of the photoemission spectra is explained by multiphoton photo-assisted thermionic emission from the nanoparticles and resonant emission via the image-potential state on graphite. Tuning the photon energy between 1.7 eV and 3.2 eV allows the identification of an enhancement of the photoemission yield at 2.1±0.1-eV photon energy that is attributed to the resonant excitation of the surface plasmon in the Au nanoparticles. This identification of the surface-plasmon excitation in this energy range is also supported by electron energy loss spectroscopy. Received: 8 August 2001 / Revised version: 13 September 2001 / Published online: 10 October 2001     

Surface-plasmon wave at the planar interface of a metal film and a structurally chiral medium

The solution of a boundary-value problem formulated for a modified Kretschmann configuration shows that a surface-plasmon wave can be excited at the planar interface of a sufficiently thin metal film and a nondissipative structurally chiral medium, provided the exciting plane wave is p-polarized. An estimate of the wavenumber of the surface-plasmon wave also emerges thereby.     

Local fields near the surface of a crystalline dielectric

We calculate the variation of the local electric field with depth near the surface of a crystalline dielectric, for the cases of induced atomic dipoles oriented perpendicular and parallel to the surface. The crystalline dielectric is modelled by a cubic lattice of polarizable atoms, with the surface in the (001) plane. Our calculations show that the departure of the local field from its bulk value is confined almost entirely to the outermost plane, and even there is small (at the most a few percent).     

Point-defect properties of,and sputtering events in,the {001} surfaces of Ni3Al. II. Sputtering events at and near surfaces

Atomic recoil events at and near {001} surfaces of Ni₃Al due to elastic collisions between electrons and atoms have been simulated by molecular dynamics to obtain the sputtering threshold energy as a function of atomic species, recoil direction and atomic layer of the primary recoil atom. The minimum sputtering energy occurs for adatoms and is 3.5 and 4.5?eV for Al and Ni adatoms on the Ni–Al surface (denoted ‘M’), respectively, and 4.5?eV for both species on the pure Ni surface (denoted ‘N’). For atoms within the surface plane, the minimum sputtering energy is 6.0?eV for Al and Ni atoms in the M plane and for Ni atoms in the N surface. The sputtering threshold energy increases with increasing angle, θ, between the recoil direction and surface normal, and is almost independent of azimuthal angle, ?, if θ<60°; it varies strongly with ? when θ>60°, with a maximum at ??=?45° due to ?{110}? close-packed atomic chains in the surface. The sputtering threshold energy increases significantly for subsurface recoils, except for those that generate efficient energy transfer to a surface atom by a replacement collision sequence. The implications of the results for the prediction of the mass loss due to sputtering during microanalysis in a FEG STEM are discussed.     

Faceting of nanoscale fingers on the (1 1 1) surface of gold

Gold fingers, one atomic layer (0.25 nm) high, 4-5 nm wide, and several hundred nm long are formed on the (1 1 1) surface of gold at room temperature by a combination of atomic manipulation and surface self-organisation. Each finger has two parallel edges (type A and type B, respectively) running along its length. The type A step is found to have higher step energy and become nanofaceted when disturbed by either thermal energy or the electric field under the STM tip, leading to the transformation of fingers to “nano-knives”. Our findings reveal the important role of step energy in the process of nanostructure fabrication on surfaces. The gold fingers also provide an ideal system for the investigation of meta-stable nanostructures.     

Optimization of sensors based on surface waves in flat-layered structures

A method for increasing the sensitivity of surface-wave sensors in multifilm structures is proposed based on the results of a theoretical study of the reflection of a plane electromagnetic wave from a flat-layered structure containing homogeneous films. A method for optimizing the parameters of the films forming the surface structure is developed and tested. The devices proposed are characterized by high field amplification in a surface layer of multifilm structure and a higher sensitivity to variations in the optical properties of the thin near-surface layer. Application of the proposed multifilm structures is expected to increase significantly the sensitivity of the existing sensors based on surface-plasmon polaritons, which are applied in modern optical multichannel biological, chemical, and physical sensor systems.     

Mechanisms and energetic of atomic processes in surface diffusion

Surface diffusion is a subject of basic importance for understanding mass transport phenomena in surface and nano science. In the particle aspect of surface diffusion of single atoms and simple molecules, information of interest is the detail atomic mechanisms and the activation energy of various atomic processes, and also the binding energy of atoms at different surface sites. In the absence of an external force, atoms will perform random walk without a preferred direction. When an atom is subjected to an external force, or when a chemical potential gradient exists, it will move preferentially in the direction of the force, or in the direction of decreasing chemical potential, thus the random walk becomes directional. Using atomic resolution microscopy, it is now possible to observe random walk diffusion of atoms, molecules and atomic clusters directly as well as to study the dynamic behavior of atoms as perturbed by the electronic interactions of the surface in great detail. Here, methods of studying quantitatively the particle aspect of surface diffusion and how it affects the dynamic behavior of the surface are very briefly reviewed.     

Interference effect in combined elastic and inelastic scattering of an energetic electron reflected from a disordered medium with generation of a surface plasmon

Quantum interference in combined elastic and inelastic scattering of an energetic electron with excitation of a surface plasmon leads to a change in the shape of the corresponding peak in the electron-energyloss spectrum. The plasmon generation is suppressed near the frequency \({{\omega _p } \mathord{\left/ {\vphantom {{\omega _p } {\sqrt 2 }}} \right. \kern-\nulldelimiterspace} {\sqrt 2 }}\). The suppression increases with increasing surface-plasmon wave length, because the interference of the energetic-electron scattering processes differing in the sequential order of elastic and inelastic scattering becomes progressively more destructive. The decrease in the height of the surface-plasmon peak in the electron-energy-loss spectrum leads to a non-dissipative broadening in this peak. Quantum interference also causes a specific feature to occur in the azimuthangle dependence of the spectral intensity as the electron energy loss increases in the immediate vicinity of the surface-plasmon peak.     

One-dimensional diffusion of Pb atoms on the Si(553)-Au surface

One-dimensional diffusion along long atomic chains of the Si(553)-Au surface is studied with scanning tunneling microscopy. Ab initio calculations reveal aligned preferential adsorption sites between Si step edge atomic chain and double Au atomic chain on each terrace. At 220 K the Pb atoms hop between shallow potential basins forming a potential groove and move parallel to the atomic chains. By combining the results of measurements with the model calculations of the Pb atoms static energy on the Si(553)-Au surface the attempt frequency ν? is determined.     

Van der Waals interactions between atoms and dispersive surfaces at finite temperature

The long-range interactions between an atomic system in an arbitrary energy level and dispersive surfaces in thermal equilibrium at non-zero temperature are revisited within the framework of the quantum-mechanical linear response theory, using generalized susceptibilities for both atom and electromagnetic field. After defining the observables of interest, one presents a general analysis of the atomic level shift valid for any number and form of dielectric surfaces. It is shown that, at zero temperature, one recovers well-known results previously obtained in the linear response regime. The case of a plane dispersive surface is elaborated on in the non-retarded regime. Calculations are given in detail for a dielectric surface exhibiting a single polariton resonance. Theoretical predictions are presented within a physical viewpoint allowing one to discriminate between the various interaction processes: on one hand, the level shift induced by non-resonant quantum fluctuations, on the other hand, two potentially resonant atom-surface couplings. The first resonant process appears for excited-state atoms and originates in an atomic de-excitation channel resonantly coupled to the surface polariton mode. It exists also at zero temperature, and has been studied and observed previously. The second physical process, which exists at non-zero temperature only, corresponds to the reverse process in which a thermal quantum excitation of a surface polariton resonantly couples to an atomic absorption channel. This novel phenomenon is predicted as well for a ground state atom, and can turn the ordinary long-range van der Waals attraction of atoms into a surface repulsion at increasing temperatures. This opens the way to the control and engineering of the sign and amplitude of van der Waals forces via surface temperature adjustment.     

In‐plane and out‐of‐plane defects of graphite bombarded by H,D and He investigated by atomic force and Raman microscopies

Graphite samples exposed to H, D and He plasma at fluencies from 10¹⁶ to 10¹⁸ cm⁻² have been investigated by means of atomic force and Raman microscopies. The ion energy was varied between 40 and 800 eV, and the ion incidence was either perpendicular (Highly Oriented Pyrolitic Graphite) or parallel (carbon/carbon composite) to the basal plane. When increasing the impinging ion energy, the growth of nanometric domes at the surface has been observed by atomic force microscopy and the incident kinetic energy has been found as the parameter determining their height. Two different Raman signatures related to (1) a graphitic nano‐crystalline component similar to that of a 10¹⁴ cm⁻² bombarded 1‐, 2‐ and 3‐layer graphene, and to (2) an amorphous component, have been evidenced. Polarization studies have revealed that these components are related to regions with either in‐plane or out‐of‐plane disorder, coexisting in the material. These Raman studies have also revealed that both the defect–defect distance in the first case and the aromatic domain size in the second case are typically 1 nm. When the number of vacancies created in the material increases, the number of in‐plane defects decreases to the benefit of the out‐of‐plane defects. Copyright © 2014 John Wiley & Sons, Ltd.     

Atomistic simulations for the non-equilibrium surface premelting and melting of Nb(1 1 0) plane

In the present paper molecular dynamics (MD) simulations have been preformed to investigate the surface melting process and microscopic mechanism of Nb(1 1 0) plane in the atomic scale with a modified analytic embedded atom method (MAEAM). On the basis of the MD relaxation dependence of averaged internal energy and layer structure factor at given temperatures, the melting point of the sample has been estimated to be 2510 K. Then by the above results the Nb(1 1 0) plane melting process has been approximately divided into two stages: first the layer-by-layer premelting phase in the surface region and then a simultaneous abrupt melting transition for the inner layers. According to the variation of the averaged internal energy of the inner atomic layer, the melting latent heat has been calculated and the result is in good agreement with the experimental value. The simulated snapshots of atomic configuration for Nb(1 1 0) plane have indicated that the dynamically microscopic mechanism of melting nucleation during the melting transition.     

O2在Mo(001)表面吸附的第一原理研究

采用第一原理方法计算了O2分子在 Mo(001) 表面的吸附,得到了吸附构型的各种参数,并且计算了O2分子在 Mo(001) 表面4个位置（顶位,桥位,穴位垂直,穴位平行）吸附后的能量,结果表明在顶位吸附能最高。通过对O2分子在 Mo(001) 表面吸附的原子轨道电荷分布与态密度图的分析可以看出在吸附过程中主要是O原子的2p轨道电子与钼的4s和4d轨道电子的相互作用。