Formulation for XPS spectral change of oxides by ion bombardment as a function of sputtering time

XPS measurement revealed that the original state of TiO₂ was changed to Ti₂O₃ and TiO by ion bombardment. TiO₂ decreased and Ti₂O₃ increased at the initial stage. TiO increased at a later stage than Ti₂O₃. Each of them saturated after enough sputtering time.A formulation was proposed in order to explain the change of XPS spectra for oxides as a function of ion sputtering time. This formulation was based on reaction equations that contain two reduction processes (from TiO₂ to Ti₂O₃ and from Ti₂O₃ to TiO), and sputtering effects. Using four fitting parameters (two reduction coefficients, sputtering yield and information depth), the present formula was fitted to the experimental results. The fitting results agree satisfactorily with the experimental results. The calculation shows that the reduction coefficient from TiO₂ to Ti₂O₃ is about ten times larger than that from Ti₂O₃ to TiO. This calculation predicts that surface composition of an oxide that is changed by ion bombardment will reach a different value depending on its bulk composition. Moreover, the present formulation can determine the chemical states of compounds changed by ion bombardment.     

Bodies of constant width in arbitrary dimension

We give a number of characterizations of bodies of constant width in arbitrary dimension. As an application, we describe a way to construct a body of constant width in dimension n, one of its (n – 1)‐dimensional projection being given. We give a number of examples, like a four‐dimensional body of constant width whose 3D‐projection is the classical Meissner's body. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Lefschetz–Verdier Trace Formula and a Generalization of a Theorem of Fujiwara

The goal of this paper is to generalize a theorem of Fujiwara (Deligne’s conjecture) to the situation appearing in a joint work [KV] with David Kazhdan on the global Langlands correspondence over function fields. Moreover, our proof is more elementary than the original one and stays in the realm of ordinary algebraic geometry, that is, does not use rigid geometry. We also give a proof of the Lefschetz–Verdier trace formula and of the additivity of filtered trace maps, thus making the paper essentially self-contained. The work was supported by the Israel Science Foundation (Grant No. 555/04) Received: May 2005 Accepted: August 2005     

Determination of the electric field gradient asymmetry from Berry’s phase in NQR of powder samples

An effect of Berry’s phase on the NQR spectrum of the rotating powder sample is described and applied for the determination of the electric field gradient asymmetry. The proposed method involves the analysis of the frequency singularities in the NQR powder patterns of the rotating samples. The Berry’s phases for the eigenstates, associated with an adiabatically changing quadrupole hamiltonian, are calculated for nuclei with a spin I = 3/2 and I = 1 as a function of the asymmetry parameter.     

The effects of O deficiency on the electronic structure of rutile TiO2

Ab initio density functional calculations (plane wave GGA, CASTEP) were performed to determine the effect of O deficiency on the electronic structure of rutile, TiO₂. O deficiency was introduced through either the removal of O or the insertion of interstitial Ti atoms. At physically realistic concentrations of O vacancies in the rutile lattice (i.e. 25% and less) O deficiency results in the population of the bottom of the conduction band, the location of the Ti 3d orbitals in the pure structure, increasingly with increasing vacancy concentration. We propose that this could be confused with the formation and population of gap states especially where O vacancies occur in isolated positions in the lattice. In contrast, Ti interstitials introduce a defect state into the energy gap, without an overall reduction in the size of the energy gap. O vacancies result in a spin polarized solution, whereas Ti interstitials do not.     

PuN基态分子势能函数与热力学函数的理论计算

在Pu的相对论有效原子实势近似和N原子 6 - 311G 全电子基函数下 ,用密度泛函B3LYP方法计算得到PuN分子基态X6Σ+ 的结构与势能函数、力常数与光谱数据 .同时计算得到PuN(g)分子在 2 98K时的标准生成热力学函数ΔfH0 、ΔS0 和ΔfG0 ,分别为 - 4 87.2 39kJ/mol、95 .345J/molK和 - 5 15 .6 6 6 1kJ/mol.     

The Central Limit Problem for Random Vectors with Symmetries

Motivated by the central limit problem for convex bodies, we study normal approximation of linear functionals of high-dimensional random vectors with various types of symmetries. In particular, we obtain results for distributions which are coordinatewise symmetric, uniform in a regular simplex, or spherically symmetric. Our proofs are based on Stein’s method of exchangeable pairs; as far as we know, this approach has not previously been used in convex geometry. The spherically symmetric case is treated by a variation of Stein’s method which is adapted for continuous symmetries. This work was done while at Stanford University.     

Kinetics and mechanism of the formation of poly[(1,1,3,3-tetramethyldisiloxanyl)ethylene] and poly(methyldecylsiloxane) by hydrosilylation

The kinetics of the formation of poly(carbosiloxane), as well as of alkyl-substituted poly(siloxane), by Karstedt's catalyst catalyzed hydrosilylation were investigated. Linear poly(carbosiloxane), poly[(1,1,3,3-tetramethyldisiloxanyl)ethylene], (PTMDSE), was obtained by hydrosilylation of 1,3-divinyltetramethyldisiloxane (DVTMDS) and 1,1,3,3-tetramethyldisiloxane (TMDS), while alkyl-substituted poly(siloxane), poly(methyldecylsiloxane), (PMDS), was synthesized by hydrosilylation of poly(methylhydrosiloxane) (PMHS) and 1-decene. To investigate the kinetics of PTMDSE formation, two series of experiments were performed at reaction temperatures ranging from 25 to 56 °C and with catalyst concentrations ranging from 7.0 × 10⁻⁶ to 3.1 × 10⁻⁵ mol Pt/mol CHCH₂. A series of experiments was performed at reaction temperatures ranging from 28 to 48 °C, with catalyst concentrations of 7.0 ×10⁻⁶ mol of Pt per mol of CHCH₂, when kinetics of PMDS formation was investigated. All reactions were carried out in bulk, with equimolar amounts of the reacting Si H and CHCH₂ groups. The course of the reactions was monitored by following the disappearance of the Si H bands using quantitative infrared spectroscopy. The results obtained showed typical first order kinetics for the PTMDSE formation, consistent with the proposed reaction mechanism. In the case of PMDS an induction period occurred at lower reaction temperatures, but disappeared at 44 °C and the rate of Si H conversion also started to follow the first-order kinetics. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 2246–2258, 2007     

Ultrathin Fe film on Cu(0 0 1): Exchange splitting of image states from first principles

The theoretical investigation of the image states in front of an ultrathin iron film grown on copper has been performed by means of the embedding method and a recently developed procedure for the inclusion of the image potential tail in a first principle calculation. From the electronic response to an applied electric field, the image plane position has been evaluated. This also allows one to obtain useful information about the spin dependent screening properties of the system. Exchange splitting, effective mass, and lifetime of such surface states result in good agreement with recently performed two-photon photoemission experiments [see A.B. Schmidt, M. Pickel, M. Wiemhöfer, M. Donath, M. Weinelt, Phys. Rev. Lett. 95 (2005) 107402].     

Nondispersive two-electron wave packets in driven helium

We provide a detailed quantum treatment of the spectral characteristics and of the dynamics of nondispersive two-electron wave packets along the periodically driven, collinear frozen planet configuration of helium. These highly correlated, long-lived wave packets arise as a quantum manifestation of regular islands in a mixed classical phase space, which are induced by nonlinear resonances between the external driving and the unperturbed dynamics of the frozen-planet configuration. Particular emphasis is given to the dependence of the ionization rates of the wave packet states on the driving field parameters and on the quantum mechanical phase space resolution, preceded by a comparison of 1D and 3D life times of the unperturbed frozen planet. Furthermore, we study the effect of a superimposed static electric field component, which, on the grounds of classical considerations, is expected to stabilize the real 3D dynamics against large (and possibly ionizing) deviations from collinearity. Received 7 November 2002 / Received in final form 2 December 2002 Published online 28 January 2003