A comparative first-principles study of the adsorption of a carbon atom on copper and nickel surfaces

The adsorption energies of a carbon atom at the most stable adsorption sites on the Cu and Ni(100), (110) and (111) surfaces have been studied by first-principles calculations. The preference order of the adsorption sites for both Cu and Ni surfaces is the same. The (100) hollow site is the most stable one. The diffusion barriers for a C atom on the three surfaces have also been obtained, with the highest mobility on the (111) surface of both metals. Our investigation shows that the adsorption energies of the C atom on Ni are significantly higher in magnitude than those on Cu for all the three surfaces. This phenomenon is mainly due to the interaction and hybridization between C p-orbits and partially filed d-shell of Ni, which forms a stronger binding.     

A Nonlinear Diffusion Equation-Based Model for Ultrasound Speckle Noise Removal

Ultrasound images are contaminated by speckle noise, which brings difficulties in further image analysis and clinical diagnosis. In this paper, we address this problem in the view of nonlinear diffusion equation theories. We develop a nonlinear diffusion equation-based model by taking into account not only the gradient information of the image, but also the information of the gray levels of the image. By utilizing the region indicator as the variable exponent, we can adaptively control the diffusion type which alternates between the Perona–Malik diffusion and the Charbonnier diffusion according to the image gray levels. Furthermore, we analyze the proposed model with respect to the theoretical and numerical properties. Experiments show that the proposed method achieves much better speckle suppression and edge preservation when compared with the traditional despeckling methods, especially in the low gray level and low-contrast regions.     

求一阶数值微分的L-广义解方法cTSVD

<正>1引言数值微分也就是给定一个函数在一个区间或某些离散点上的扰动数据来求函数的导数,它产生于很多实际问题当中,比如,图象处理中的边界识别问题;Abel积分方程的求解问题;化学中波谱的波峰识别问题.以及一些数学物理反问题当中.数值微     

Generalized electron counting in determination of metal-induced reconstruction of compound semiconductor surfaces

Based on theoretical analysis, first-principles calculations, and experimental observations, we establish a generic guiding principle, embodied in generalized electron counting (GEC), that governs the surface reconstruction of compound semiconductors induced by different metal adsorbates. Within the GEC model, the adsorbates serve as an electron bath, donating or accepting the right number of electrons as the host surface chooses a specific reconstruction that obeys the classic electron-counting model. The predictive power of the GEC model is illustrated for a wide range of metal adsorbates.     

Chemical contribution to surface-enhanced Raman scattering

We present a new mechanism for the chemical contribution to surface-enhanced Raman scattering (SERS). The theory considers the modulation of the polarizability of a metal nanocluster or a flat metal surface by the vibrational motion of an adsorbed molecule. The modulated polarization of the substrate coupled with the incident light will contribute to the Raman scattering enhancement. We show that for a metal cluster and for a flat metal surface this new chemical contribution may enhance the Raman scattering intensity by a factor of approximately 102 and approximately 104, respectively. The new SERS process is determined by the electric field parallel to the surface of the metal substrate at the molecular binding site.     

A computationally efficient state-space partitioning approach to pricing high-dimensional American options via dimension reduction

This paper studies the problem of pricing high-dimensional American options. We propose a method based on the state-space partitioning algorithm developed by Jin et al. (2007) and a dimension-reduction approach introduced by Li and Wu (2006). By applying the approach in the present paper, the computational efficiency of pricing high-dimensional American options is significantly improved, compared to the extant approaches in the literature, without sacrificing the estimation precision. Various numerical examples are provided to illustrate the accuracy and efficiency of the proposed method. Pseudcode for an implementation of the proposed approach is also included.     

Electroformation and collection of giant liposomes on an integrated microchip

In this work, a microchip was developed for the electroformation and collection of giant liposomes. On the chip, a reactor chamber array was expressly designed so that the influences of multiple parameters could be explored rapidly and efficiently to screen for a suitable condition. Furthermore, in order to overcome the difficulty in the collection of giant liposomes, a tailor-made collection chamber was also integrated on this chip.     

Effects of Cerium Oxides on the Catalytic Performance of Pd/CNT for Methanol Oxidation

The carbon nanotubes supported palladium(Pd/CNT)nanocatalysts were modified by cerium oxides/ hydroxides and their catalytic performances for methanol oxidation were evaluated.Electrochemical measurements indicate that the introduction of cerium remarkably improves the catalytic activity of Pd/CNT catalysts towards methanol oxidation.X-Ray photoelectron spectra results reveal an interaction between palladium and cerium oxides.It is also observed that cerium-modified catalysts have excellent poison resistances,which is attributed to the poison-removal ability of cerium oxides/hydroxides.The highly oxidized cerium oxides/hydroxides have a strong ability to inhibit the accumulation of carbonaceous intermediates on the active sites of Pd catalysts.     

Optical properties of Er:SrMoO4 single crystal

Er³⁺:SrMoO₄ crystal of high optical quality was grown by the Czochralski method. The room temperature polarized absorption and emission spectra together with the lifetime decay curve were measured. Based on the Judd-Ofelt theory, three intensity parameters, radiative transition rates, radiative lifetimes and fluorescent branching ratios, were obtained. Emission cross-section and gain cross-section around 1.54 μm were also obtained.     

Adsorption of Th(IV) from aqueous solution by the graphene oxide nanoribbons/chitosan composite material

Journal of Radioanalytical and Nuclear Chemistry - In order to reduce the potential toxicity to the environment after treatment of radioactive waste water, an eco-friendly graphene oxide...