随机粗糙表面光散射场分布特性的机理研究

为了研究随机粗糙表面光散射分布特性机理,采用线性滤波法生成高斯分布随机粗糙表面,以基尔霍夫近似作为电磁场边界条件,采用蒙特卡罗方法数值计算了一组金属和一组电介质粗糙表面在S偏振光和P偏振光照射下的散射光强度空间分布。计算结果显示:金属表面与电介质表面的散射光分布宽度、散射峰值、散射峰位置三个散射特征存在显著差异,经过分析发现这种特征差异的产生机理是由表面面元的斜率分布和面元反射率共同因素导致,与数值计算结果对比,二者具有良好的一致性。     

随机起伏冰面三维声散射的Kirchhoff近似数值计算模型

针对随机起伏冰面的声散射问题,建立了随机起伏冰面三维声散射的Kirchhoff近似数值计算模型。利用Delaunay三角剖分方法对随机起伏冰面进行三角面元剖分,然后采用Z-buffer算法进行面元的遮挡消隐,得到处于声波照射亮区的面元,最后采用Gordon面元积分的板块元方法计算得到随机起伏冰面的散射强度。数值计算模型中,将冰面认为是局部阻抗表面,直接代入起伏冰面局部反射系数进行散射声场的计算,避免了解析计算模型中对反射系数的近似处理。对比分析了数值和解析计算模型在小粗糙起伏冰面、大粗糙起伏冰面及不同声波入射角和不同声波频率时的散射强度。相比解析模型计算结果,数值模型计算结果与实测结果更吻合。      

Coupled cluster ab initio potential energy surfaces for CO… He and CO… H2

Ab initio potential energy surfaces including the vibrational coordinate dependence are presented for CO… He and CO… H₂ using the coupled cluster method with Brueckner orbitals. The interaction energy is calculated using the supermolecule approach. The calculation of rate constants for the vibrational relaxation of CO(v = 1) by He and their comparison with the experimentally measured values over the temperature range 40–300 K is used to test the accuracy of the CO… He surface. Comparison with results from an earlier surface calculated by symmetry adapted perturbation theory shows that the two surfaces have similar scattering characteristics and reproduce the experimental measurements to a similar level of accuracy. The potential surface for the CO… H₂ system is presented as raw data in anticipation of future calculations.     

Extension of the local curvature approximation to third order and improved tilt invariance

The second-order local curvature approximation (LCA2) is a theory of rough surface scattering that reproduces fundamental low and high frequency limits in a tilted frame of reference. Although the existing LCA2 model provides agreement with the first order small perturbation method up to the first order in surface tilt, results reported in this paper produce a new formulation of the model that achieves consistency with perturbation theory to first order in surface height and arbitrary order in surface tilt. In addition, extension of the modified LCA to third order is presented, and allows the theory to match the second-order small perturbation method to arbitrary order in surface tilt. Crucial to the development of the theory are a set of identities involving relationships among the small perturbation method (i.e. low frequency) and Kirchhoff approximation (i.e. high frequency) kernels; a set of new identities obtained in our derivations is also presented. Sample results involving 3D electromagnetic scattering from penetrable rough surfaces, as well as 2D scattering from Dirichlet sinusoidal gratings, are provided to compare the new results with the existing LCA2 model and with other rough surface scattering theories.     

Perturbation theory results for the diffuse scattering of light from two-dimensional randomly rough metal surfaces

Using the unitarity and reciprocity preserving formulation of Brown et al a perturbation treatment, correct to fourth order in the surface profile function, is given for the scattering of electromagnetic waves from a weakly rough, two-dimensional, random metal surface. In this formulation the boundary conditions on the electromagnetic fields are satisfied using the extinction theorem in conjunction with the Rayleigh hypothesis and the vector equivalent of the Kirchhoff integral. The theory is applied to, and results are presented for, several different types of rough surfaces which are characterized by power spectra that are extensions to two-dimensional random surfaces of the power spectrum of some one-dimensional random surfaces recently fabricated by West and O'Donnell. These surfaces, which can be realized experimentally, favor coherent, interferent, multiple scattering of electromagnetic waves via surface plasmon polaritons in intermediate states, and clearly exhibit enhanced backscattering caused by the surface plasmon polariton mechanism. Theoretical results are presented for silver surfaces at optical wavelengths.     

Multiple scattering investigation of the 1T-TaS2 surface termination

Multiple scattering theory based on a cluster model is used to simulate full hemispherical X-ray photoelectron diffraction measurements on a 1T-TaS₂(0001) surface. Key points to determine the surface termination are discussed. As the commonly applied single scattering simulations do not give satisfying results, a multiple scattering approach has to be used to accurately simulate the full hemispherical photoelectron diffraction patterns. Differences and similarities between calculations of Ta and S terminated surfaces are presented along with experimental results at room temperature using both, the single and the multiple scattering approaches. We find that the surface is S terminated and that the quantitative difference between the calculations for both terminations permits to show the limits of the single scattering approach for solving surface termination problems. Moreover, by generalizing the results obtained using the multiple scattering approach, we discuss the application of this method to other similar systems.     

Theoretical and computational aspects of scattering from periodic surfaces: two-dimensional perfectly reflecting surfaces using the spectral-coordinate method

We consider the scattering from a two-dimensional periodic surface. From our previous work on scattering from one-dimensional surfaces (1998 Waves Random Media 8 385) we have learned that the spectral-coordinate (SC) method was the fastest method we have available. Most computational studies of scattering from two-dimensional surfaces require a large memory and a long calculation time unless some approximations are used in the theoretical development. By using the SC method here we are able to solve exact theoretical equations with a minimum of calculation time.

We first derive in detail (part I) the SC equations for scattering from two-dimensional infinite surfaces. Equations for the boundary unknowns (surface field and/or its normal derivative) result as well as an equation to evaluate the scattered field once we have solved for the boundary unknowns. Special cases for the perfectly reflecting Dirichlet and Neumann boundary value problems are presented as is the flux-conservation relation.

The equations are reduced to those for a two-dimensional periodic surface in part II and we discuss the numerical methods for their solution. The two-dimensional coordinate and spectral samples are arranged in one-dimensional strings in order to define the matrix system to be solved.

The SC equations for the two-dimensional periodic surfaces are solved in part III. Computations are performed for both Dirichlet and Neumann problems for various periodic sinusoidal surface examples. The surfaces vary in roughness as well as period and are investigated when the incident field is far from grazing incidence ('no grazing') and when it is near-grazing. Extensive computations are included in terms of the maximum roughness slope which can be computed using the method with a fixed maximum error as a function of the azimuthal angle of incidence, the polar angle of incidence and the wavelength-to-period ratio.

The results show that the SC method is highly robust. This is demonstrated with extensive computations. Furthermore, the SC method is found to be computationally efficient and accurate for near-grazing incidence. Computations are presented for grazing angles as low as 0.01°. In general, we conclude that the SC method is a very fast, reliable and robust computational method to describe scattering from two-dimensional periodic surfaces. Its major limiting factor is high slopes and we quantify this limitation.     

Extension of the local curvature approximation to third order and improved tilt invariance

The second-order local curvature approximation (LCA2) is a theory of rough surface scattering that reproduces fundamental low and high frequency limits in a tilted frame of reference. Although the existing LCA2 model provides agreement with the first order small perturbation method up to the first order in surface tilt, results reported in this paper produce a new formulation of the model that achieves consistency with perturbation theory to first order in surface height and arbitrary order in surface tilt. In addition, extension of the modified LCA to third order is presented, and allows the theory to match the second-order small perturbation method to arbitrary order in surface tilt. Crucial to the development of the theory are a set of identities involving relationships among the small perturbation method (i.e. low frequency) and Kirchhoff approximation (i.e. high frequency) kernels; a set of new identities obtained in our derivations is also presented. Sample results involving 3D electromagnetic scattering from penetrable rough surfaces, as well as 2D scattering from Dirichlet sinusoidal gratings, are provided to compare the new results with the existing LCA2 model and with other rough surface scattering theories.     

Self-consistent LDA calculation in ion neutralization at metal surfaces

The neutralization of He⁺ scattered off aluminum is calculated via a self-consistent LDA where the metal surface is modeled by an LDA jellium surface, and its structure factor is consistently calculated. This approach includes Auger and plasmon-assisted neutralization channels of He⁺ to the He ground state in front of aluminum. We analyze these neutralization channels, which leads us to a revision of the usual calculations of ion neutralization on surfaces depending on the transferred energy lying below, near, or above the metal plasma frequency. The results of this calculation are compared with those of other methods, namely usual unscreened calculations, calculations which extrapolate bulk results, calculations performed for a step potential surface, and surface calculations in the long-distance limit.     

A time domain rough surface scattering model based on wedge diffraction: application to low-frequency backscattering from two-dimensional sea surfaces

A time domain method for calculating the acoustic impulse response of impenetrable, rough, two-dimensional (2D) surfaces is presented. The method is based on an extension of the wedge assemblage (WA) method to 2D surfaces and objects. Like the WA method for one-dimensional (1D) surfaces, the approach for 2D surfaces uses Biot's and Tolstoy's exact solution for the impulse response of an infinite impenetrable wedge [J. Acoust. Soc. Am. 29, 381-391 (1957)] as its fundamental building block. The validity of the WA method for backscattering from 2D sea surfaces is assessed through comparisons with calculations based on Milder's operator expansion (OE) method [J. Acoust. Soc. Am. 89, 529-541 (1991)]. Average intensities for backscattering from 2D fully developed seas (20 m/s wind speed) were computed by the WA and OE methods using 50 surface realizations and compared at 11 frequencies between 100 and 200 Hz. A single, moderately low grazing angle of incidence (20 degrees) and several scattered grazing angles (90 degrees, 45 degrees, 20 degrees , and 10 ) were considered. Excellent overall agreement between the two models was obtained. The utility of the WA method as a tool to describe the physics of the scattering process is also discussed.     

Cu(100)表面上H2/D2散射的六维态-态量子动力学研究：位点平均模型的有效性

基于由optPBE-vdW密度泛函计算的数千个数据点拟合得到的精确的神经网络势能面,本文采用含时波包方法对H₂/D₂在刚性Cu(100)表面上的态-态散射进行了六维量子动力学计算. 与以往的理论和实验比较了H₂和D₂在Cu(100)中的振转(非)弹性散射的结果. 特别是通过将六维的(非)弹性散射几率与从十五个位点加权平均四维几率的结果比较,测试了在该体系中位点平均近似模型的有效性. 具体来说,位点平均模型很好地重现了振动弹性散射几率,尽管对于高能下的振动非弹性散射结果没那么好. 结果说明在未来研究重双原子或多原子分子从金属表面的态-态散射动力学时,可以使用位点平均模型来降低全维计算过高的成本.     

Diffraction and selective adsorption in the corrugated hard wall model

Numerical calculations are carried out for the elastic scattering of thermal energy atoms from a perfect crystalline surface with a square unit cell. The surface is treated as an infinitely-repulsive corrugated hard wall with an attractive square well in front of the hard wall. Closed, as well as open and bound, channels are included in the calculation, and multiple scattering effects are treated explicitly. It is concluded from these numerical studies that the single scattering approximation is inadequate, that closed channels must be included in any numerical calculations, and that selective adsorption can readily be understood within the framework of this simple model. Moreover, selective adsorption minima as well as maxima are found in this calculation without the necessity of invoking inelastic processes. The general quantitative agreement of the calculated results with the HeLiF diffraction experiments, the relative ease of handling more complicated corrugated surfaces, and the small amount of computer time required for these calculations suggest that the hard wall model is ideally suited in a parameterization scheme.     

Perturbation theory results for the diffuse scattering of light from two-dimensional randomly rough metal surfaces

Abstract

Using the unitarity and reciprocity preserving formulation of Brown et al a perturbation treatment, correct to fourth order in the surface profile function, is given for the scattering of electromagnetic waves from a weakly rough, two-dimensional, random metal surface. In this formulation the boundary conditions on the electromagnetic fields are satisfied using the extinction theorem in conjunction with the Rayleigh hypothesis and the vector equivalent of the Kirchhoff integral. The theory is applied to, and results are presented for, several different types of rough surfaces which are characterized by power spectra that are extensions to two-dimensional random surfaces of the power spectrum of some one-dimensional random surfaces recently fabricated by West and O'Donnell. These surfaces, which can be realized experimentally, favor coherent, interferent, multiple scattering of electromagnetic waves via surface plasmon polaritons in intermediate states, and clearly exhibit enhanced backscattering caused by the surface plasmon polariton mechanism. Theoretical results are presented for silver surfaces at optical wavelengths.     

Spectral density of surface states for TiO and VO: (001) surface

We present a calculation of the spectral density of states for crystals of TiO and VO with (001) cleaved surfaces. The transfer matrix formalism is employed, with a hamiltonian including the O 2p and the metal 3d orbitals. Slater-Koster parameters obtained by Mattheiss (1972) from a bulk calculation are used. The results are obtained at three special points in the 2D Brillouin zone for three different (001) planes: surface plane, plane immediately below it and bulk plane. In the neighborhood of the point M there is an intrinsic surface state and a surface resonance due to the hybridization between ligand and metal orbitals. The surface state has mixed e_g and p_z symmetry along the Σ symmetry line and lies above the Fermi level. No surface relaxation or reconstruction is considered.     

The enhanced backscatter effect with the source and detector at finite distances

Numerical results are presented of double-scatter Kirchhoff calculations for the scattering of light from randomly rough surfaces with the source and detector at finite distances. The surfaces considered are one-dimensional perfectly conducting surfaces and shadowing is included explicitly in the calculations. For the case of the source and detector at the same distance, the scattered intensity distribution is insensitive to the value of this distance except when it is of the order of the surface size. In that case the intensity distribution changes but the backscatter enhancement factor stays constant. For the source and detector at different distances, the backscatter enhancement is less than the enhancement for the case of the source and detector at the same distance.     

Atomic,electronic, and vibronic structure of semiconductor surfaces

A brief review on recent progress in the theory of electronic, structural, and vibronic properties of semiconductor surfaces is presented with particular emphasis on the empirical and selfconsistent scattering theoretical method for semiinfinite systems. The current knowledge of the Si(001) (2×1) surface is discussed in detail. The Ge(001) (2×1) surface, as well as, the clean and the Ge-covered GaAs(110) surfaces are addressed, in addition. In the discussion of the results it is shown, that the scattering theoretical method is an extremely versatile tool for calculating electronic surface properties unambiguously with high spectral resolution concerning energy, wavevector, layer-index and orbital type. Currently used approaches for calculating the total energy, Hellmann-Feynman forces and optimal structure models are summarized. Using the total energy as a starting point, the calculation of atomic force constants and surface phonon spectra is exemplified.     

A computational study of the optical response of strongly coupled metal nanoparticle chains

We study the optical response of strongly coupled metal nanoparticle chains using rigorous multiple scattering calculations. The collective resonant frequency of silver nanosphere chains and the coupling between chains are considered. The coupling between silver nanoparticle chains are understood by the transmission and reflection calculations of 2D periodic arrays of nanospheres. The results are in agreement with recent experiments. The splitting of plasmon resonance modes for different polarizations of the incident light are explored. Our results show that the transverse mode resonant wavelength is very sensitive to the inter-chain distance. Results on the effect of disorder are also presented.