Elastic interactions of adatoms or clusters on a surface: Effects due to anisotropy of the substrate and finite size of the clusters

The interactions of atoms or clusters of atoms adsorbed on a surface due to elastic strains created in the substrate is investigated. At large distances it falls off ass ^–3. The strength of the interaction which is repulsive for elastically isotropic substrates becomes angular dependent in general and becomes even attractive in certain directions for substrates with sufficient anisotropy. For a certain model of a cluster the interaction among clusters is calculated at all distances for the isotropic as well as for the anisotropic case. A repulsive potential barrier is found at distances of the order of the cluster diameter even in situations where the long-range behaviour is attractive.     

Effective interactions of colloids on nematic films

The elastic and capillary interactions between a pair of colloidal particles trapped on top of a nematic film are studied theoretically for large separations d. The elastic interaction is repulsive and of quadrupolar type, varying as d^-5. For macroscopically thick films, the capillary interaction is likewise repulsive and proportional to d^-5 as a consequence of mechanical isolation of the system comprised of the colloids and the interface. A finite film thickness introduces a nonvanishing force on the system (exerted by the substrate supporting the film) leading to logarithmically varying capillary attractions. However, their strength turns out to be too small to be of importance for the recently observed pattern formation of colloidal droplets on nematic films.     

Interaction élastique de défauts ponctuels dans un cristal hexagonal semi-infini avec ou sans adsorbat

The energy of elastic interaction between a point defect and the (0001) surface of a hexagonal crystal is calculated, as well as the energy of the elastic interaction between two defects near such a surface. The defects are represented by the superposition of three mutually perpendicular double forces without moment. The calculation is done by means of a Green function method. As for an isotropic medium, the energy of a point defect presents a variation in x₃^?3 with the distance x₃ to the surface. On the other hand, the mutual interaction between two defects depends upon different geometric parameters, and not simply on an image factor. We also study the effect of a thin adlayer on these elastic interactions. This is done by showing that the presence of the adlayer is equivalent to effective boundary conditions at the surface of the substrate. We derive these conditions and then the elastic energies to the first order in the thickness h of the layer. Finally we present the mean square displacements of atoms in the presence of a clean or adsorbed surface.     

Substrate strain induced interaction of adatoms on W (110)

The interaction of adatoms due to elastic strains created in an elastically isotropic substrate is investigated. For cases where the adatoms occupy sites with low symmetry, an angular dependent interaction results which falls off as s^–3 at large distances. An exact expression is given for the long range interaction in terms of an anisotropy parameter of the force dipole tensor. The short range interaction is calculated by introducing a smooth cutoff. Interactions of adatoms on near neighbour sites on W (110) are given.     

Surface analysis by ion-electron spectroscopy; Silicon target

The energy spectra of secondary elections emitted from a Si(111) surface due to bombardment by 6 keV He⁺ and O⁺₂ ions have been examined. The fine structure in the spectra is explained on the basis of a novel mechanism of creation of Auger electrons at the surface. There are two stages of interaction between incoming ions and the substrate via adsorbed atoms. In the first stage, due to a level promotion mechanism, vacancies in the adsorbed atoms are created. In the second stage, Auger neutralization processes accompanied by the emission of electrons from a solid with characteristic energies take place. These electrons provide a good indication of the degree of coverage of the silicon surface with contaminant atoms. The energy losses of escaping electrons are also discussed.     

液晶分子的抗弯刚度与分子间位致排斥势

定义了反映分子刚性的物理量，称为抗弯刚度Ｋ．给出了用具体的化学键结构和键的力常数计算Ｋ的方法．计算得ＰＡＡ，ａｎｉｓａｌｄｅｈｙｄｅ ａｚｉｎｅ和ＢＡ的Ｋ分别为３．１７×１０⁴，２．９３×１０⁴，４．１７×１０⁴ｎｍｋ_BＫ．导出了分子间位致弹性排斥势．提出了处理弹性棒分子体系的统计物理方法．对ＰＡＡ作了具体的数值计算，并讨论了向列序形成的微观机制：吸引势是主要的，但位致排斥势起十分重要的作用． 关键词：     

The adsorption of sulfur on the platinum (100) surface

Clean platinum (100) surfaces of 1× 1 and 5 × 20 structure were exposed to H₂S. Surface coverage with Sulfur followed Langmuir kinetics, which, together with LEED data, points to a repulsive interaction between sulfur atoms. Sulfur adsorption causes a decrease in the work function of platinum by 0.7 eV at saturation coverage. This is attributed to polarization, rather than ionization, of the adsorbed sulfur. Photoemission measurements are difficult to interpret because of two-dimensional periodicity and the overlap of electronic structure of the adsorbate with the platinum d band. We observe peaks due to sulfur at 6.3, 4.5, and 2.5 eV below the Fermi level for the c(2 × 2) overlayer and at 6.8, 4.5, and 2.0 eV below E_F for the p(2 × 2) surface. A tentative interpretation in terms of sulfur orbitals is given. The decrease in work function and analogy with the properties of PtS₂ lead us to propose covalent bonding of sulfur to platinum, in which every sulfur atom is bonded to four Pt neighbors in both structures. The repulsive interaction between sulfur atoms is indirect through the platinum substrate.     

The need for long range components in the effective nuclear interaction

It is shown that if one uses single particle energies from experiment and a delta residual interaction it is not possible to obtain the energy of the giant dipole and spurious states of ²⁰⁸Pb, and at the same time obtain reasonable results for the low lying two-particle spectra of ²¹⁰Pb or ²¹⁰Po. Related to the above problem, the isobaric analog state of ²⁰⁸Pb (in ²⁰⁸Bi) comes much too low in calculations using realistic interactions. It is noted here that the above difficulties can be overcome, phenomenologically at least, by adding to the effective interaction some long range repulsive components. The Bansal-French and the Schiffer interactions are examples of these. However, the dipole-dipole component of the Schiffer interaction gives much too large a splitting between the dipole state and spurious state.     

Nuclear relaxation rates for 3He adsorbed on zeolite

Transient nuclear magnetic resonance measurements of spin-lattice and spin-spin relaxation times have been carried out as a function of temperature and pressure on ³He adsorbed on two types of commercial zeolite. In addition, the number of atoms adsorbed on unit weights of zeolite was determined by spin counting. Mechanisms for spin-spin relaxation were provided by dipole interactions among helium spins and spin-lattice relaxation was probably due to atomic motion.     

Thermodynamics of xenon adsorption on Pd(s)[8(100) × (110)]: From steps to multilayers

The thermodynamic properties of the adsorption of xenon on the stepped Pd(s)[8(100)×(110)] surface have been studied over a wide range of pressure (5×10^?11 to 1×10^?4 Torr) and temperature (40–140 K). We have measured adsorption isobars using AES in order to evaluate the surface coverage. By choosing pressure and temperature we have studied under equilibrium conditions, the successive adsorption of xenon on the steps and on the terraces until the first layer is formed, the condensation of the second layer as well as the formation of xenon multilayers. For a small range of pressure and temperature, adsorption takes place only on the atomic steps. The LEED pattern shows that only every other site along the steps is occupied. The extrapolated initial heat of adsorption for steps is E_ad^S = 10.2 kcal/mol, decreasing monotonically by about 2 kcal/mol as the relative coverage of the step sites increases. The dipole moment of the Xe atoms adsorbed on steps is 1.12 D. During adsorption on the terraces the LEED observations suggest that the xenon adlayer is non-localized up to completion of the hexagonally close packed monolayer. The initial heat of adsorption on the terraces, E_ad^T is 8.2 kcal/mol and decreases continuously to a value of 6.9 kcal/mol for a complete monolayer due to lateral repulsive interactions between the adsorbed xenon atoms. The induced dipole moment of Xe on terraces is reduced to 0.49 D. The 5p_{$\text{1}\text{2}$} binding energy of Xe adsorbed on terrace sites is 0.3 eV smaller than that of Xe occuping step sites. The differential molar entropy of the adsorbed layer on the terraces as a function of coverage compares fairly well with the calculated value for an ideally mobile two-dimensional gas. No indication of the growth of two-dimensional xenon islands has been found under these conditions. The isosteric heat of adsorption for the second layer is E_ad^sec = 5.8 kcal/mol independently of the coverage. The condensation of the second layer is a first order two-dimensional gas ? two-dimensional solid phase transition in opposition to the continuous nature of the adsorption of the first layer (extending over a wide range of temperature for a given pressure). The induced dipole moment is further reduced for the Xe second layer to a value of 0.11 D. Finally, the condensation of multilayers proceeds with a latent heat of transformation of E_cond = 3.8 kcal/mol in excellent agreement with the known bulk value for the heat of sublimation of xenon. The line shape of the NVV low energy Auger transitions of xenon or the UPS binding energies of the Xe 5p_{$\text{3}\text{2}$,$\text{1}\text{2}$} spectra allow a clear distinction between first, second and higher layer Xe atoms. We have also established the temperature/pressure conditions for equilibrium between first, second and bulk xenon layers, i.e. a so-called “roughening point”.     

多重散射团簇方法对吸附系统SO2/Ag(110)的理论分析

利用多重散射团簇方法(MSC)对吸附系统SO₂/Ag(110)的S原子K边X射线吸收精细结构谱(NEXAFS)作了理论分析.研究表明,覆盖度为0.5时,吸附的SO₂的S—O键长比气体状态时增长了(0.014±0.006)nm,OSO键角减小了15°±5°;SO₂分子的S原子处于芯位,但两个O原子处于不对称的位置;分子平面与(110)的夹角约为52°,同时分子平面相对衬底表面法线有一小角度的倾斜.MSC计算证实了该吸附系统存在一介于π^{关键词： X射线吸收精细结构 2/Ag(110)')" href="#">吸附系统SO₂/Ag(110) 多重散射团簇方法}     

Hydrogen adsorption on Ni (100)

The adsorption of hydrogen on the (100) plane of nickel at room temperature has been investigated using the technique of flash desorption spectroscopy. It is shown that no variation in the adsorption enthalpy of 23.1 kcal/mole occurs during the chemical cleaning of the surface by repeated oxidation and reduction. The number of adsorption sites does however increase to 3.3×10¹⁴/cm² during this process. Determination of the partition functions of the adsorbed species and of the activated complex indicates that the hydrogen atoms are localised on specific adsorption sites but that greater liberty exists in the activated complex. Finally the experimental desorption spectra may be described using a model with a repulsive interaction of 400 cal/mole between nearest neighbours.     

Quasi-relativistic treatment of the low-lying KCs states

The potential energy curves, permanent and transition dipole moments as well as spin-orbit and angular coupling matrix elements between the KCs electronic states converging to the lowest three dissociation limits were evaluated in the basis of the spin-averaged wavefunctions corresponding to pure Hund’s coupling case (a). The quasi-relativistic matrix elements have been obtained for a wide range of internuclear distance by using of small (9-electrons) effective core pseudopotentials of both atoms. The core-valence correlation has been accounted for a large scale multi-reference configuration interaction method combined with semi-empirical core polarization potentials. The static dipole polarizabilities of the ground X¹Σ⁺ and a³Σ⁺ states were extracted from the closed-shell coupled-cluster energies by the finite-field method. Among the singlet and triplet Σ⁺ states manifold the pronounced avoided crossing effect between repulsive walls of the (2,3)³Σ⁺ states has been discovered and analyzed by finite-difference calculation of radial coupling matrix elements. The resulting transition dipole moments and potentials were used to predict radiative lifetimes and emission branching ratios of excited vibronic states while the calculated angular coupling matrix elements were transformed to Λ-doubling constants of the (1,2)¹Π states and magnetic g-factor of the ground state. The accuracies of the present results are discussed by comparing with experimental data and preceding calculations.     

EPR spectra of gable-type copper(II) porphyrin dimers in fluid solution: extraction of exchange interaction in weakly coupled doublet pairs

A comparison between EPR spectra of rigidly linked dicopper porphyrin dimers and those of the corresponding monocopper dimers (copper porphyrin-free base porphyrin dimers) in fluid solution reveals a very weak exchange interaction between the two copper spins. In these dimers, two porphyrin moieties are linked via an aromatic spacer such as benzene, naphthalene or phenanthrene in a gable-type geometry, with a distance of 10–13 Å. Although essentially all the spectra from the monocopper dimers are the same, exhibiting hyperfine (hf) structure due to the copper and nitrogen nuclei, the EPR spectral patterns of the dicopper dimers depend on the spacer molecule. Differences in hf patterns among the dicopper porphyrin dimers are ascribed to isotropic spin—spin coupling, i.e., exchange coupling between the two copper spins. This is because the anisotropic dipole—dipole interaction is averaged out due to random tumbling of the solute molecules in fluid solution. From the line shape analysis, the absolute value of the exchange interaction (|J|) is found to be 4 × 10^?4 cm^?1 ≦|J| < 3 × 10^?3 cm^?1 for the benzene linked dicopper dimer (Cu—Bz—Cu) whereas |J| ～ 1 × 10^?4cm^?1 for the other two dimers (Cu—Np—Cu and Cu—Pn—Cu). These values are comparable with or much smaller than the dipole—dipole coupling, which is estimated as about 1–3 × 10^?3 cm^?1 from the centre-to-centre distance. Since Cu—Bz—Cu shows a significantly larger |J| than Cu—Pn—Cu, despite a slightly longer centre-to-centre distance, and since no correlation could be obtained between |J| and the separation of the two copper atoms, it is likely that the interaction via spacer molecules is dominant between the two halves.     

A model for adatom structures

A model concerning adatom structures is proposed. Attractive nearest neighbour interactions, which may be of electronic nature lead to 2-dimensional condensation. Every pair bond causes and elastic dipole. The elastic dipoles interact via substrate strains with an anisotropics ^–3 power law. Different types of adatoms or sites are permitted and many-body effects result, from the assumptions. Electric dipole interactions of adatoms are included for comparison. The model is applied to the W(110) surface and compared with superstructures experimentally found in the W(110)-0 system. It is found that there is still lack for an additional next-nearest neighbour interaction.     

Strong interaction physics from hadronic atoms

Hadronic atoms provide a unique laboratory for studying strong interactions and nuclear medium effects at zero kinetic energy. Previous results from analyses of strong-interaction data consisting of level shifts, widths and yields in π⁻, K⁻, p̄ and ∑⁻ atoms are reviewed. Recent results from fits to comprehensive sets of data in terms of density-dependent optical potentials that respect the low-density limit, where the interaction tends to the free hadron nucleon value, are discussed. The importance of using realistic nuclear density distributions is highlighted. The introduction of density dependence in most cases significantly improves the fit to the data and leads to some novel results. For K⁻ atoms, a substantial attraction of order 200 MeV in nuclear matter is suggested, with interesting repercussions for K̄ condensation and the evolution of strangeness in high-density stars. For p̄ atoms it is found that a reasonable p-wave strength can be accommodated in the fitted optical potential, in agreement with the energy dependence observed for some low-energy p̄N reactions. For ∑⁻ atoms, the fitted potential becomes repulsive inside the nucleus, implying that Σ hyperons generally do not bind in nuclei in agreement with recent measurements. This repulsion significantly affects calculated masses of neutron stars.     

Repulsive bubble–bubble interaction in ultrasonic field

The bubble–bubble interaction(BBI) is attractive in most cases, but also could be repulsive. In the present study,three specific mechanisms of repulsive BBI are given. The great contribution to the repulsive BBI is derived from the large radius of the bubble catching the rebound point of the other bubble. For "elastic" bubble and "inelastic" bubble, with the increase of the phase shift between two bubbles, the BBI changes from attractive to repulsive, and the repulsion can be maintained. For both "elastic" bubbles, the BBI alternates between attractive interaction and repulsive interaction along the direction where the ambient radius of one of bubbles increases. For stimulating bubble and stimulated bubble, the BBI can be repulsive. Its property depends on the ambient radii of bubbles. In addition, the distribution of the radiation forces in ambient radius space shows that the BBI is sensitive to the size of bubble and is complex because the bubbles are not of the same size in an ultrasonic field. Finally, as the distance increases or decreases monotonically with time, the absolute value of the BBI decreases or increases, correspondingly. The BBI can oscillate not only in strength but also in polarity when the distance fluctuates with time.     

有限数目捕获原子的玻色-爱因斯坦凝聚

研究了各向异性谐振子捕获势中有限数目原子的玻色-爱因斯坦凝聚(BEC),结果表明：对有限数目捕获原子来说,它的BEC临界温度比热力学极限下捕获原子的BEC临界温度要低,原子间的相互作用也将提高（散射长度为负）或降低（散射长度为正）原子BEC临界温度．临界温度以下体系的比热随温度的变化行为不再是T^3/2,而近似为T³．在定域密度近似下,还研究了各向同性捕获势中原子的空间分布,对有限数目的原子来说,它的密度比势力学极限下的要小,原子间的相互作用也降低原子的空间分布密度． 关键词：     

A comparative nearside-farside analysis of the He–N2 + and He–N2 inelastic collisions

A comparative study of the inelastic scattering of ¹⁴N₂ ⁺ and ¹⁴N₂ in collision with ³He atoms is presented. The unrestricted nearside-farside (NF) method proposed by Connor [J. Chem. Phys. 104, 2297 (1995)] is applied to analyse the Close Coupling rotationally state selected angular distributions for four kinetic energies. These four energies illustrate different regimes of the dynamics. The relationships between the structures of the calculated differential cross-sections (DCS) and the different regions of the potential energy surfaces involved which can be extracted from semi classical models are here easily obtained from a simple reading of the (NF) figures. At the higher energy far-off the wells (1000 cm^-1) the shape of the DCS are quite similar for the two systems and their nearside-farside components also, showing that the inelastic process is controlled by the short range repulsive part of the potential which is essentially the same for these two collisions. When the energy is decreased the differences between the two wells associated with the He–N₂ ⁺ and He–N₂ complexes are responsible for the differences between the DCS for the two systems. The farside component associated with the well become more and more prominent for the elastic scattering while inelastic scattering remains controlled by the repulsive core in a large angular interval. The nearside farside analysis gives also a new picture of a resonance which is regarded as an equilibrium between the repulsive and the attractive parts of the potential.