Structure of the laser annealed Si(1 1 1)-(1 × 1) surface

LEED analysis of the laser annealed Si(1 1 1)-(1 × 1) surface shows that a model with a graphite-like top double layer of atoms with a spacing of 2.95±0.02 Å from the second double layer describes the LEED data as well as the Zehner model, but involves large displacements of the atoms normal to the surface as required by ion scattering results. It is suggested that this model provides a natural interpretation of the low energy He atom scattering data for the Si(1 1 1)-(7 × 7) surface.     

Radiation damage in single-crystal ice studied by 100 keV proton channeling

A detailed study has been undertaken of the Ni{100} (2 × 2)C structure formed by cracking ethylene on a clean Ni{100} surface. The LEED pattern shows characteristic missing spots which can be attributed to the presence of glide lines and indicate a space group symmetry of p4g. We show that this can be readily interpreted in terms of a distortion of the top nickel layer both parallel and perpendicular to the surface, which accompanies the carbon adsorption. Detailed comparisons of LEED intensity data with dynamical calculations indicate that the top layer nickel atoms are displaced 0.35 ± 0.05 Å parallel to the surface, 0.20 ± 0.05 Å outwards from the surface, and that the carbon atoms are in 4-fold hollows (now distorted) at a spacing of 0.1 ± 0.1 Å from the surface. These conclusions lead to a nickel-carbon nearest neighbour spacing of 1.803 ± 0.015 Å.     

ToF atom-probe fim investigation of surface segregation in dilute alloys

A time-of-flight atom-probe field ion microscope was successfully employed for the first time to investigate surface segregation in dilute alloys. We were able to achieve a single atomic layer resolution and obtained the absolute concentrations of alloy species of each surface layer. Cr atoms are found to segregate to the surface of Stainless Steel 410 whereas no segregation of the minority species was found for Pt-8% W and Pt-5% Ru. The first layer concentration of Cr in the {110} plane of Stainless Steel 410 at 500°C was found to be 38.5 ± 12.5% and 63.4 ± 10.2% respectively for samples with near surface layers Cr average concentration of 6.3 ± 2.1% and 11.9 ± 2.5%. The heat of segregation of Cr to the {110} plane of Stainless 410 was found to be 3.43 and 3.92 kcal/mole respectively from the two sets of data. The data also gives the difference in surface tensions between iron and chromium at this plane to be 269 and 282 erg/cm² respectively. Segregation studies on the {012} plane as well as on a grain boundary of Stainless Steel 410 were also done. In some cases, though the first surface layer is enriched with Cr in Stainless Steel 410, the near surface layers show a depletion of Cr. In Pt-8% W and Pt-5% Ru, our concentration depth profiles with a single atomic layer resolution show no segregation or depletion of the minority species either for the top layers or for the near surface layers.     

Electron states and atomic positions at the {001}, {110} and {111} faces of W and Mo

The results of ab initio calculations on the {001}, {110} and {111} surfaces of W and Mo and on the (√2 × √2)R45° reconstructed W {001} surface are presented. A distribution of surface states in reasonable agreement with experiment is found. A simple parametrisation of the short range repulsive force between transition metal atoms is used to predict, for all these surfaces, relaxations which are comparable with those observed. This same parametrisation indicates that the W and Mo {001} surfaces are stable to proposed reconstructive displacements.     

Elastic scattering of electrons by benzene

Relative differential cross-sections for the elastic scattering of electrons from benzene have been measured at incident energies 300, 500, 700 and 900eV and for scattering angles between 30° and 120°. The results are discussed and compared with the independent atom model (IAM) calculations. Two different sets of scattering amplitudes for the constituent atoms of benzene were used in these calculations, one obtained from first Born approximation and the other from partial wave analysis of the Dirac equation. Only the static interaction was taken into account in the calculations. The higher the incident energy, the better is the observed agreement between experiment and theory. This indicates that at higher energies, absorption, exchange and polarization effects are not significant as compared to the static interaction and that the IAM satisfactorily predicts the interference of scattering from the individual atoms of C₆H₆.     

Coverage-dependent molecular tilt of carbon monoxide chemisorbed on Pt{110}: A combined LEED and DFT structural analysis

The adsorption of carbon monoxide on the Pt{110} surface at coverages of 0.5 ML and 1.0 ML was investigated using quantitative low-energy electron diffraction (LEED IV) and density-functional theory (DFT). At 0.5 ML CO lifts the reconstruction of the clean surface but does not form an ordered overlayer. At the saturation coverage, 1.0 ML, a well-ordered p(2 × 1) superstructure with glide line symmetry is formed. It was confirmed that the CO molecules adsorb on top of the Pt atoms in the top-most substrate layer with the molecular axes tilted by ± 22° with respect to the surface normal in alternating directions away from the close packed rows of Pt atoms. This is accompanied by significant lateral shifts of 0.55 Å away from the atop sites in the same direction as the tilt. The top-most substrate layer relaxes inwards by ? 4% with respect to the bulk-terminated atom positions, while the consecutive layers only show minor relaxations. Despite the lack of long-range order in the 0.5 ML CO layer it was possible to determine key structural parameters by LEED IV using only the intensities of the integer-order spots. At this coverage CO also adsorbs on atop sites with the molecular axis closer to the surface normal (< 10°). The average substrate relaxations in each layer are similar for both coverages and consistent with DFT calculations performed for a variety of ordered structures with coverages of 1.0 ML and 0.5 ML.     

Calculation of surface peak intensity in MeV ion scattering. II

Monte Carlo calculations have been performed to evaluate the surface peak from 1 MeV He ions incident on Si(001) and Si(111) crystal surfaces. Detailed angular dependences of the surface peaks were obtained for tilt angles of ?2° and azimuthal angles of ?45° in the vicinity of axial channeling directions. The validity of the triangular background subtraction is discussed for cases of tilted incidence from axial channeling directions. The multiple scattering effect in thin adlayers on the crystal, which is important in application of MeV ion scattering to interfaces studies, is simulated and correlated with evaluation of the interface peak value of the substrate atoms.     

Ni(111)表面C原子吸附的密度泛函研究

基于密度泛函理论的第一性原理计算,对过渡金属Ni晶体与Ni (111)表面的结构和电子性质进行了研究, 并探讨了单个C原子在过渡金属Ni (111)表面的吸附以及两个C原子在Ni(111)表面的共吸附. 能带和态密度计算表明, Ni晶体及Ni (111)表面在费米面处均存在显著的电子自旋极化. 通过比较Ni (111)表面各位点的吸附能,发现单个C原子在该表面最稳定的吸附位置为第二层Ni原子上方所在的六角密排洞位, 吸附的第二个C原子与它形成碳二聚物时最稳定吸附位为第三层Ni原子上方所在的面心立方洞位. 电荷分析表明,共吸附时从每个C原子上各有1.566e电荷转移至相邻的Ni原子, 与单个C原子吸附时C与Ni原子间的电荷转移量(1.68e)相当. 计算发现两个C原子共吸附时在六角密排洞位和面心立方洞位的磁矩分别为0.059μ_B和 0.060μ_B,其值略大于单个C原子吸附时所具有的磁矩(0.017μ_B).     

Nuclear Short range correlations in finite nuclei

The short-range correlations between nucleons in finite nuclei are investigated in the framework of Glauber multiple scattering theory without any free parameters. The effects on proton-nucleus and nucleus - nucleus interactions such as p - {4}He$ and {4}He- {12}C elastic scattering, and in particular the proton elastic scattering off hallo-like nuclei, {6,8}He, are estimated. Our calculations show that the short-range correlations play an important role in reproducing experimental data and could be also thought of as being the origin and nature of halo-like phenomena in the nuclear structure. More accurate calculations along this line are needed.     

Orientation of chemisorbed species from electron impact and dipole selection rules: The formate ion on Pt{110}

Selection rules in high resolution electron energy loss spectroscopy are shown to permit a determination of the structure of formate ions adsorbed on Pt{110} from data obtained on and off specular along three different azimuthal directions. Long-range dipole scattering indicates that the ion is adsorbed upright bonding, through the two oxygen atoms. Shorter-range impact scattering provides the further information that the ion is coplanar with the 〈110〉 direction and tilted (in the same plane) through at most 10^° from the surface normal.     

扭转形变对石墨烯吸附O原子电学和光学性质影响的电子理论研究

基于密度泛函理论的第一性原理方法研究了扭转形变对石墨烯吸附O体系结构稳定性、电子结构和光学性质,包括吸附能、带隙、吸收系数及反射率的影响.研究发现,吸附O原子后,距O原子最近的C原子被拔起,导致石墨烯平面发生扭曲.吸附能计算表明,扭转形变使石墨烯吸附O原子体系结构稳定性下降,而扭转程度对结构稳定性影响微弱.能带结构分析发现,O原子的吸附使石墨烯由金属变成半导体,扭转形变发生时,可实现其从半导体到金属、再到半导体特性的转变.扭转角为12°的吸附O原子体系为间接带隙,而其他出现带隙的体系均为直接带隙.与本征石墨烯受扭体系相比,吸附O原子体系的电子结构对扭转形变的敏感度降低,其中扭转角在10°—16°范围内变化时,带隙始终稳定在0.11 eV附近,即在此扭转角范围内始终对应窄带隙半导体.在光学性能中,受扭转形变的吸附体系吸收系数和反射率峰值较未受扭转形变石墨烯吸附O原子体系均减弱,且随着扭转程度的加剧,均出现红移到蓝移的转变.     

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.     

A consistent interpretation of the atomic and electronic structure of the Si(111)−7×7 surface

A simple mechanism leading to the 7×7 reconstruction of the Si(111) surface is proposed. In this model a charge-density wave with the 7×7 pattern acts as the driving force which precipitates the dehybridisation of the surface atoms. The atoms at the surface form terraces of height ～0.3 Å. This small corrugation of the surface gives rise to a much larger (～3 Å) corrugation of the charge in agreement with recent He atom scattering experiments. The model is also in qualitative agreement with photoemission, optical absorption and ion scattering experiments.     

氦原子与卤族氢化物分子相互作用势的研究

根据ab initio 计算构造的拟合势研究了He-HF, HCl, HBr三个系统的微分散射截面, 并与实验测量值比较. 结果表明: 该计算方法可以得到较为准确的相互作用势; 随着卤族原子半径的增大, 在0° 时, 相互作用势最小值变浅, 势阱位置向远处移动, 更多的是各向异性性质; 180°时, 相互作用势最小值变深, 势阱位置也同时向远处移动, 表现出更多的各向同性; 每个系统在T型结构下的势阱深度比线型结构下均要浅; 卤族原子半径变大, 反而表现出更多的球对称性, 并且从各向异性势的径向系数, 可以明显看出V₁, V₂, V₃, ··· 相对于V₀的贡献是在逐渐减小的, 这对理解激发态动力学的研究有着很重要的参考价值. 关键词： 各向异性势 密耦近似 微分散射截面     

Symmetric scattering ine ±-H ionization collisions

Triple differential cross-sections for ionization of hydrogen atoms by electrons and positrons have been calculated for symmetric coplanar geometry following a multiple scattering method suggested and used earlier by the authors. Results show single binary peaks exactly at 45° and double binary peaks exactly at 135° for higher energies as are expected from an analysis of Briggs [3]. At lower energies there are certain deviations from these values. An analysis of scattering mechanism at peaks are also given. This supports Briggs’ explanation.     

Plasmonic laser nanoablation of silicon by the scattering of femtosecond pulses near gold nanospheres

We present the fabrication of nanostructures ablated on silicon(100) by the plasmonic scattering of 780 nm, 220 fs laser pulses in the near-field of gold nanospheres. We take advantage of the enhanced plasmonic scattering of ultrashort laser light in the particle near-field to ablate well-defined nanocraters. Gold nanospheres of 150 nm diameter are deposited onto a silicon surface and irradiated with a single laser pulse. We studied the effect of laser polarization on the morphology of ablated nanostructures and estimated the minimum fluence for plasmonic nanoablation. When the polarization of the incident radiation is directed at a 45° angle into the substrate surface, a near-field enhancement of 23.1±7.6 is measured, reducing the required silicon ablation fluence from 191±14 mJ/cm² to 8.2±2.9 mJ/cm². Enhancements are also measured for laser polarizations parallel to the substrate surface when the substrate is angled 0° and 45° to the incident irradiation, giving enhancements of 6.9±0.6 and 4.1±1.3, respectively. Generated nanocrater morphologies show a direct imprint of the particle dipolar scattering region, as predicted in our theoretical calculations. The measured near-field enhancement values agree well with the maximum field enhancements obtained in our calculations. The agreement between theory and measurements supports that the nanocraters are indeed formed by the enhanced plasmonic scattering in the near-field of the nanoparticles. PACS 42.62.-b; 52.38.Mf; 81.65.Cf; 81.16.-c; 78.67.Bf     

Scattering of atoms by surfaces with one-dimensional periodicity on the stationary sinusoidal hard-wall model

The present theory of scattering of atoms in three dimensions by a stationary sinusoidal hard-wall surface with one-dimensional periodicity is discussed, and the first calculations of diffractive scattering by a periodic surface with arbitrary orientation are presented. Application is made to the system HeW(112), and two closely-related experimental tests of the theory are proposed. Effects of a gas-surface attractive potential are briefly discussed.     

五氧硼酸钾结构的1H NMR研究

给出相对于外磁场不同取向的五氧硼酸钾(KB₅)单晶的¹H NMR室温谱.发现当外磁场在晶体的bc平面里,¹H NMR谱最多有6个峰.而在ah或ac平面里,最多仅有5个峰.用计算机拟合NMR谱表明:在五氧硼酸钾中,氢原子是以羟基和水分子集团的形式存在.在羟基集团中,O-H的距离为0.1005±0.001nm和0.1054±0.001nm;而在水分子中,O-H的距离为0.0983±0.001nm和0.0968±0.001nm,并且H-O-H夹角为108°±1°.这些显示本文的数据与中子衍射结果相近,而X射线衍射所得到的质子位置的数据则与我们的结果相距甚远.     

High field microscopy of nickel on tungsten

Field emission and field ion microscopy have been used to study the properties of nickel layers adsorbed on tungsten, and the growth of nickel crystallites. The first monolayer of nickel has a maximum density of 0.97 ± 0.05 × 10¹⁹ atoms m^?2 and results in an increase in the work function which can be attributed to the formation of dipoles of moment μ₀ = 1.70 ± 0.08 × 10^?30Cm at zero coverage and polarizability $\text{α = 7.3 ± 0.05}\text{A}\text{?}{}^3$. Nickel desorbs from the tungsten surface with activation energy 4.22 ± 0.01 eV and second layer atoms desorb with activation energy 3.2 ± 0.02 eV. Surface diffusion of second and higher layers over clean tungsten layer is believed to proceed by the “unrolling carpet” mechanism, with activation energy 0.93 ± 0.03 eV in close agreement with measurements of surface self-diffusion of nickel. Nickel does not dissolve appreciably in single-crystal tungsten and we confirm that atomic disordering at the nickel-tungsten interface is confined within a few angstroms of the interface. Well-ordered crystallites can be grown from a central nuclear structure which develops on (110)W. Combination of field ion and field emission techniques indicate that the crystallites adopt the expected growth form, having surfaces comprising large low-index faces, and also serve to confirm that field emission images alone cannot be relied upon to give an indication of crystallite shape. Crystallites invariably form upon an adsorbed layer which is at least one atom thick but may be thicker depending upon conditions of growth. The growth of crystals in situ offers the possibility of generating well-ordered low-index planes of large area which are suitable for further study, but it has yet to be confirmed that they behave as surface planes of bulk nickel.     

Electronic surface resonances and the thermally induced W(001) structure transition

The surface weighted effective potentials of the clean W(001) surface at temperatures T = 550 K[(1×1)] and T = 440 K[(√2×√2)R45°] are experimentally obtained from the surface resonance band structure. It is deduced that the transition W(001)-(1×1) → (√2×√2)R45° is a temperature-dependent reconstruction in which there is a contraction of the top layer atoms towards the bulk involving periodic displacements of the atoms normal to the surface.