金属纳米线应力分布特征的原子级模拟研究

运用分子静力学方法结合量子修正Sutten-Chen多体力场研究了Ni纳米线在平衡状态下的应力分布特征，考虑了三种不同取向的纳米线，即轴线方向分别沿［100］，［110］和［111］方向的纳米线.计算的结果表明：由于表面张应力的作用，纳米线在弛豫过程中沿轴线方向长度发生收缩；纳米线从表面向中心区域呈现出由张应力向压应力连续分布的特征.随着纳米线直径的增加，纳米线的表面区域的张应力先上升，然后略有下降，并趋向一个非零的常值；而中心区域的应力则属于压应力，其值随着直径的增加显著地减小，并趋向于零值.无论是轴向     

金属纳米线应力分布特征的原子级模拟研究

运用分子静力学方法结合量子修正Sutten-Chen多体力场研究了Ni纳米线在平衡状态下的应力分布特征,考虑了三种不同取向的纳米线,即轴线方向分别沿［100］,［110］和［111］方向的纳米线.计算的结果表明：由于表面张应力的作用,纳米线在弛豫过程中沿轴线方向长度发生收缩;纳米线从表面向中心区域呈现出由张应力向压应力连续分布的特征.随着纳米线直径的增加,纳米线的表面区域的张应力先上升,然后略有下降,并趋向一个非零的常值;而中心区域的应力则属于压应力,其值随着直径的增加显著地减小,并趋向于零值.无论是轴向 关键词： 纳米线 应力分布 分子静力学     

ZnSe∶Fe~(2 )的基态精细分裂和磁的各向异性理论研究

用双ＳＯ耦合模型推导了立方晶场中３ｄ４／３ｄ６离子５Ｄ态的哈密顿矩阵公式（２５×２５阶）．用该公式计算了晶体ＺｎＳｅ∶Ｆｅ２＋的基态精细结构分裂，研究了在外磁砀为０—３０Ｔ范围以及在［１００］和［１１１］方向的Ｚｅｍａｎ分裂、Ｒａｍａｎ移动和磁化强度．理论计算与实验符合很好．     

Cu表面弛豫和自扩散机制的修正嵌入原子法模拟

利用角度修正的嵌入原子方法研究了Cu（100），（110），（111）和（311）等8个面的弛豫，得到了与实验符合较好的结果．然后研究了Cu（100）面上的自扩散机制，得到了与实验和局域密度近似计算相符合的结论．还计算了（110）和（111）面的扩散势垒     

NO在Pt（111）表面的振动和离解

基于密度泛函理论和周期平板模型研究了NO在Pt（111）表面的吸附,通过扫描隧道显微镜（STM）的理论计算分析了吸附的结构特征．计算得到的Pt-NO伸缩振动（圪）频率基本保持不变,受阻平动（v3,v4）和受阻转动（us,v6）完全是简并的．采用CI-NEB方法讨论了NO在Pt（111）表面的离解过程,研究结果表明NO在Pt（111）表面的离解比较困难,必须克服2．29eV的能垒．     

分子动力学模拟Gd原子在Cu(110)表面的扩散过程

为了分析Gd吸附原子在Cu(110)表面的扩散机理，用分子动力学对该扩散过程进行模拟.模拟 结果表明在［1 1 0］方向Gd原子通过跳跃机理扩散，而且多步跳跃频率很高.而在［0 0 1］方向则通过交换机理扩散.吸附原子在［1 1 0］方向的扩散能力要比［0 0 1］ 方向强.通过对扩散频率的拟合，发现两种扩散机理都符合Arrhenius公式，从而确定了跳跃 机理的扩散势垒为0.097eV，交换机理的扩散势垒为0.33eV.另外还用能量弛豫的方法确定了 跳跃机理的扩散势垒. 关键词： 分子动力学 表面扩散 跳跃机理 交换机理 扩散势垒     

苯并三氮唑对铜和铁缓蚀作用的拉曼光谱研究

本文利用现场拉曼光谱研究了中性含氯离子溶液中苯并三氮唑在铜和铁电极表面的吸附以及成膜行为,结果表明苯并三氮唑能强烈地化学吸附于铜电极和铁电极表面,形成类似［Ｍｎ（ＢＴＡ）ｐ］的配合物膜,一定程度上阻止了膜内外物质的交换,对金属起缓蚀作用。另一方面两种金属表面配合物膜均具有电位依赖性：在铜电极表面,当外加电位由－０．５Ｖ负移至－０．９Ｖ时,发生了由［Ｃｕ（Ⅰ）（ＢＴＡ）］ｎ向［Ｃｕ（Ⅰ）Ｃｌ（ＢＴＡＨ）］４的转变;而在铁电极表面当外加电位由－０．６Ｖ负移至－１．２Ｖ时,最初形成的表面配合物［Ｆｅｎ（ＢＴＡ）ｐ］则很可能转变成类似于［Ｆｅｎ（Ｃｌ）ｐ（ＢＴＡＨ）ｍ］的配合物,从而使得ＢＴＡＨ对铜、铁的缓蚀能力均有所下降。     

苯并夺氮唑对铜和铁缓蚀作用的拉曼光谱研究

本文利用现场拉曼光谱研究了中性含氯离子溶液中苯并三氮唑在铜和铁电极表面的吸附以及成膜行为，结果表明苯并三氮唑能强烈地化学吸附于铜电极和铁电极表面，形成类似［Ｍｎ（ＢＴＡ）ｐ］的配合物膜，一定程度上阻止了膜内外物质的交换，对金属起缓蚀作用。另一方面两种金属表面配合物膜均具有电位依赖性：在铜电极表面，当外加电位由－０．５Ｖ负移至－０．９时，发生了由［Ｃｕ（Ｉ）（ＢＴＡ）］ｎ向［Ｃｕ（Ｉ）Ｃｌ（ＢＴＡＨ     

QJ44型直流双臂电桥误差的计算

ＱＪ４４型直流双臂电桥误差的计算邓金祥（北京工业大学物理系１０００２２）现有的普物实验讲义中，对ＱＪ４４型直流双臂电桥误差的计算，有的根本没有提及，有的虽然给出了误差计算公式［１］或计算结果［２］，但笔者认为亦有不妥之处．讲义［１、２］给出的误差实际...     

Co50Ni22Ga28:Fex单晶在室温和100℃高温的超弹性研究

制备了四元铁磁性Heusler合金Co₅₀Ni₂₂Ga_{28：Fex（x＝0，1.5，2，2.5），发现材料具有很好的机械性能，在加压、 弯曲和扭曲时都展现出很好的超弹性.室温时，在压力作用下，Co50Ni22< /sub>Ga28：Fe2单晶样品在［001］和［110］方向分别具有约4%和 6.7%的完全可恢复应变.Co50Ni22Ga28：Fe1.5单晶样品在室温下沿［001］和［110］方向的应力与应变σ-ε曲线的平台部分较缓， 但升温到100℃时，σ-ε曲线中表示超弹性应变的平台变平.Co50Ni22Ga28 ：Fe2.5成分的单晶在［001］方向可得到5.5%的超弹性应 变.同时以上材料都显示出了明显的弹性各向异性. 关键词： 铁磁性Heusler合金 超弹性 50Ni22Ga28：Fex')" href="#">Co50Ni22Ga28：Fex}     

Theoretical studies of ultrathin film-induced faceting on W(111) surfaces

We have used local volume (or EAM) potentials to study the pyramidal faceting (or reconstruction) of a W(111) surface induced by face center cubic (fcc) metals Pd, Pt, Au, and a body center cubic (bcc) metal Mo. We found that the surface-energy differences of (211) and (111) surfaces of bcc W increases as one or few monolayers of Pd, Pt, Au, and Mo films are deposited. We found that the lateral relaxation which is allowed on the (211) surface further increases the surface energy anisotropy as the thickness of the fcc metal film increases. Our calculated results are consistent with the argument that the surface energy anisotropy is the driving force for the faceting, but do not rule out three-dimensional (3D) island growth as another possible mechanism for the (211) faceting. We also found that there is a possible bilayer growth mode in W(211) surfaces with Pt and Pd films.     

Calculation of the surface energy of fcc metals with modified embedded-atom method

The surface energies for 38 surfaces of fcc metals Cu, Ag, Au, Ni, Pd, Pt, A1, Pb, Rh and Ir have been calculated by using the modified embedded-atom method. The results show that, for Cu, Ag, Ni, A1, Pb and Ir, the average values of the surface energies are very close to the polycrystalline experimental data. For all fcc metals, as predicted, the close-packed (111) surface has the lowest surface energy. The surface energies for the other surfaces increase linearly with increasing angle between the surfaces (hkl) and (111). This can be used to estimate the relative values of the surface energy.     

How atoms move in the (1 × 1) to (1 × 2) surface reconstruction of fcc (110) planes

The result of a recent study of atomic steps in the (1 × 1) to (1 × 2) surface reconstruction of Pt and Ir (110) planes using ns pulsed-laser heating can only be understood by highly correlated jumps of atoms within a small [110] atom-row. We argue in favor of a simultaneous jump of the entire small [110] row of atoms, possibly stimulated by surface phonon waves propagating in the direction normal to, and also parallel to, the atom-row direction. Surface reconstruction of fcc (110) planes evolves with long-range atomic diffusion, thus the transition occurs relatively slowly. Reconstruction of fcc (001) planes evolves with short-range atomic movements, and the transition occurs very rapidly.     

Multilayer relaxation of fcc metals (001) surface: A modified embedded atom method study

The (001) surface multilayer relaxation results calculated by the modified embedded atom method (MEAM) show that Ni, Al, Rh and Ir (001) surface are ‘anomalous’ outward relaxation, while Cu, Ag, Au, Pd, Pt and Pb (001) surface are inward relaxation. For the inward relaxation metals, the relaxation between the first two layers increase for the 3d, 4d and 5d metals at the same column in the periodic table, successively. The expansion (contraction) between the first two layers at fcc (001) surfaces is accompanied by the decrease (increase) in the electronic density at the lattice of the first two layers. The surface energies results show that the surface energies decrease for all fcc (001) surfaces due to relaxation, whereas the changes not more than 5%.     

Polar- and azimuth-angle-dependent rotational and vibrational excitation of desorbing product CO2 in CO oxidation on palladium surfaces

Clear polar and azimuth angle dependencies were found in rotational and vibrational energies of product CO2 in CO oxidation on Pd surfaces. On Pd(110)-(1x1), with increases in polar angle, both energies decreased in the [001] direction but remained constant in [110]. On the Pd(110) with missing rows, both energies increased in [001] but decreased in [110], indicating that the transition state changes with the geometry of the substrate. On Pd(111), the rotational energy greatly increased, but the vibrational energy decreased. Such angular dependence of internal energy provides new dimensions in surface reaction dynamics.     

Influence of the substrate structure on the bonding of chemisorbed acetylene to transition metal surfaces

The electronic spectrum of acetylene adsorbed on various transition metals has been measured by ultraviolet photoemission spectroscopy in various laboratories. At low temperatures (T < 150 K), all measurements concur in finding an electron spectrum that differs only moderately from the gas phase spectrum of acetylene. At room temperature, the electron spectrum of acetylene is reported to be similar to the low-temperature form on Ir(100) and Pt(100), but acetylene is reported to form an olefinic surface complex on Pd(111) and Pt(111) surfaces. In order to examine whether the surface structure of the substrate is responsible for the difference, we have measured the electronic spectrum of acetylene adsorbed on the Pd(100) and Ru(0001) surfaces. At 120 K, the spectrum of adsorbed acetylene is again a distorted gas phase spectrum on both surfaces. At 330 K, we find the acetylenic form (with a splitting of 2.5 eV of the σ-orbitals) on Pd(100) and an olefinic form on the basal plane of Ru. We conclude that the olefinic complex is proper to the threefold symmetry of the (111) and (0001) surfaces and the gas-like form is favored on the (100) surfaces of the fcc crystals.     

Monte Carlo simulation of surface segregation phenomena in extended and nanoparticle surfaces of Pt-Pd alloys

The surface segregation phenomena in the extended and nanoparticle surfaces of Pt-Pd alloys have been studied using the Monte Carlo (MC) simulation method and the modified embedded-atom method (MEAM) potentials developed for Pt-Pd alloys. The MEAM potentials were fitted to reproduce the experimental values of the lattice parameters, cohesive energies and surface energies of pure Pt and Pd metals, as well as the density functional theory calculation results of the lattice parameters and heat of formation of L1(2) Pt(3)Pd, L1(0) PtPd and L1(2) PtPd(3) crystal. Using the MC method and the developed MEAM potentials, we calculated the Pt concentrations in the outermost three layers of the equilibrium (111), (100) and (110) extended surfaces as well as the outermost surfaces of the equilibrium cubo-octahedral nanoparticles of Pt-Pd alloys. Our simulation results showed that the Pd atoms would segregate into the outermost layers of the extended surfaces and the Pt concentration would increase monotonically from the extended surfaces into the bulk. The equilibrium Pt-Pd nanoparticles were found to have Pd-enriched shells and Pt-enriched cores. In the shell of the Pt-Pd nanoparticles, the Pd atoms were predicted to preferably segregate to the (100) facets rather than the (111) facets.     

Surface phonons and superstructures; Some applications

Experiments using the technique of low energy electron diffraction (LEED) have shown that the periodic configuration of the atoms on some clean surfaces for a wide range of crystals is different from what is expected from the bulk configuration. A simple lattice dynamical calculation is presented showing that surface superstructures may exist even if interactions near the surface remain unchanged by the “bond-breaking” procedure. A calculation has been made for surface phonons at the (001) surface of some fcc and bcc transition metals. A model consisting of first and second neighbor central interactions together with angle bending forces is used — specific results have been obtained for surface phonons of Pt, Pd, Cu and Ag for fcc metals as well as Fe and W for bcc crystals. The agreement with neutron measurements for the bulk phonons is good. The (001) surface phonons for the above cited transition metals are obtained for the first time to our knowledge. The effect of variations of the interactions near the surface for Pt has been also investigated showing soft surface phonons for surface forces decreased by about 35% to 40% as compared to their bulk values. This model has been extended to study the vibrations of an adsorbed layer namely in the case concerning rare gazes (Ne, Xe,…). A similar attempt showing possible magnetic surface superstructure is also reported.     

Adsorption position of oxygen on the Pt(111) surface

The adsorption position of oxygen on the clean Pt(111) surface has been determined by means of the transmission channeling technique. Oxygen adsorbs in a well ordered p(2 × 2) overlayer structure at temperatures 200 T 350 K. From an analysis of the angular scans along the [111], [110] and [100] axial directions it is concluded that the O atoms are adsorbed in the fcc three-fold hollow site exclusively at a height of 0.85 ± 0.06 Å above the Pt surface layer. From a narrowing of the [111] angular O scan, the O RMS displacement parallel to the surface is found to be 0.16 ±0.03 Å.     

Reconstruction behaviour of fcc(110) transition metal surfaces and their vicinals

The fcc(110) surfaces are well known for their strong tendency to missing-row (MR) type reconstructions either in the clean state (Au, Pt) or driven by adsorbates (Ni, Cu, Pd, Ag). The present knowledge on the different reconstruction behaviour of flat (110) surfaces is reviewed. The survey focuses on recent scanning tunneling microscopy (STM) studies, which for the first time also elucidate the dynamics of the reconstruction process for the various systems. An overview of our recent STM and low energy electron diffraction studies on vicinal Au(110) and Ni(110) surfaces is given, aiming for a deeper understanding of the influence of steps on reconstruction behaviour of fcc(110) surfaces on the one hand, and on the stability of reconstructing vicinal surfaces on the other. Finally, we report on the reconstruction behaviour of Ir(110), which stabilizes in the clean state by formation of mesoscopic (331) facets and dereconstructs to the (1×1) phase upon oxygen adsorption at 700–900 K.