Theoretical calculation of photoionization cross sections of B-like ions: N2+, O3+ and F4+

There can be found some notable discrepancies with regard to the resonance structures when R-matrix calculations from the Opacity Project and other sources are compared with recent absolute experimental measurements of Bizau et al [Astron. Astrophts. 439 387 (2005)] for B-like ions N2+, O3+ and F4+. We performed close-coupling calculations based on the R-matrix formalism for the photoionizations of ions mentioned above both for the ground states and first excited states in the near threshold regions. The present results are compared with experimental ones given by Bizau et al and earlier theoretical ones. Excellent agreement is obtained between our theoretical results and the experimental photoionization cross sections. The present calculations show a significant improvement over the previous theoretical results.

Preparation and characterization of CdS nanotubes and nanowires by electrochemical synthesis in ion-track templates

CdS nanotubes and nanowires have been synthesized with controlled dimensions by means of template-electrodeposition method in etched ion-track membranes. The diameters of nanotubes and nanowires are between 20 and I 10 nm, and the lengths are up to tens of micrometers. X-ray diffraction (XRD) and selected area electron diffraction (SAED) pattern investigations demonstrate that CdS nanotubes and nanowires are polycrystalline in nature. The UV-vis absorption spectra of CdS nanotubes and nanowires embedded in polycarbonate (PC) membranes show that the absorption edges of PC films shift towards the shorter wavelength, with decreasing diameters of the deposited nanostructures. The results indicate that nanowires are formed from nanotubes by nanotube-stuffing-growth mechanism.

Electrochemical fabrication of single-crystalline and polycrystalline Au nanowires: the influence of deposition parameters

We report the electrochemical growth of gold nanowires with controlled dimensions and crystallinity. By systematically varying the deposition conditions, both polycrystalline and single-crystalline wires with diameters between 20 and 100 nm are successfully synthesized in etched ion-track membranes. The nanowires are characterized using scanning electron microscopy, high resolution transmission electron microscopy, scanning tunnelling microscopy and x-ray diffraction. The influence of the deposition parameters, especially those of the electrolyte, on the nanowire structure is investigated. Gold sulfite electrolytes lead to polycrystalline structure at the temperatures and voltages employed. In contrast, gold cyanide solution favours the growth of single crystals at temperatures between 50 and 65 degrees C under both direct current and reverse pulse current deposition conditions. The single-crystalline wires possess a [110] preferred orientation.

高电压锯齿波聚束器的设计研制；Theoretical Calculation of Sawtooth Wave Buncher with High Voltage

近些年来,使用锯齿波直接形成的方法建造非谐振型聚束器在国内及国际均得到了广泛的应用。由于电子技术及机械加工工艺的飞速发展和更高功率电子管的出现,可以设计出更高指标的聚束器,进而可以有效提高束线的匹配效率及运行稳定度。对兰州重离子加速器源束线新的高电压锯齿波聚束器的研制进行了详细阐述,由于该聚束器具有目前国际同类型设备中最高的电压、频率以及相对苛刻的现场条件限制,故还对设计中所涉及的工程实施方案进行了有效补充和完善。

Electrochemical polymerization and characterization of polypyrrole nanowires and nanotubules

Polypyrrole nanostructure arrays, including simultaneously large quantities of nanowires and small quantities of partially filled nanotubules have been electrochemically synthesized in home-made etched ion-track polycarbonate (PC) templates. Diameter of the prepared nanostructures varies from 45 to 320 nm with their lengths up to 30 microns. Morphological studies of these nanostructures were performed by field emission scanning electron microscopy (FESEM), high resolution transmission electron microscopy (HRTEM) and Raman spectroscopy. While optical absorption properties were studied by ultraviolet-visible-near infrared spectrophotometry (UV-vis-NIR). It has been observed that the absorption maximum of polypyrrole shifts to the longer wavelength side as the diameter of these nanostructures (nanowires and nanotubules) increases. (C) 2010 Elsevier B.V. All rights reserved.

Geometries of the Halocarbene anions HCF- and CF2-: ab initio calculation and Franck-Condon analysis

A theoretical method to calculate multidimensional Franck-Condon factors including Duschinsky effects is described and used to simulate the photoelectron spectra of HCF- and CF2- radicals. Geometry optimization and harmonic vibrational frequency calculations have been performed on the (X) over tilde (1)A' state of HCF and (X) over tilde (2)A" state of HCF-, and (X) over tilde (1)A(1) state of CF2 and (X) over tilde B-2(1) state of CF2-. Franck-Condon analyses and spectral simulation were carried out on the first photoelectron band of HCF- and CF2- respectively. The theoretical spectra obtained by employing B3LYP/6-311 + G(2d,p) values are in excellent agreement with the observed ones. In addition, the equilibrium geometry parameters, R(CF) = 0.1475 +/- 0.0005 nm, of the (X) over tilde (2)A" state of HCF-, and r(FC) = 0.1425 +/- 0.0005 nm and angle(FCF) = 100.5 +/- 0.5degrees, of the (X) over tilde B-2(i) state of CF2-, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation. (C) 2003 Elsevier B.V. All rights reserved.

Electrocatalytic properties of Cu-Zr amorphous alloy towards the electrochemical hydrogenation of nitrobenzene

The Cu-Zr amorphous alloy was studied as an electrocatalyst towards the electrochemical hydrogenation of nitrobenzene. The electrocatalyst was activated by chemical etching in HF solution. Resulted changes in the morphology, chemical composition and crystalline structure of the electrocatalyst surface were characterised by scanning electron microscopy, X-ray diffraction and Auger electron spectroscopy. The electrocatalytic properties of the Cu-Zr amorphous alloy were assessed by voltammetric measurements. Due to the formation and aggregation of Zr residue modified Cu nanocrystals on the surface caused by the selective dissolution of Zr components in the chemical etching, the activated amorphous alloy is an effective electrocatalyst for the electrochemical reduction reaction of nitrobenzene with aniline as the main product. The positive shift of the peak potential and accompanying increase in the value of peak current in voltammograms with increasing Cu content and decreasing Zr content of the alloy surface in the chemical etching are indicative of improved electrocatalytic activity. (C) 2002 Elsevier Science B.V. All rights reserved.

An alternative approach to ascertain the rate-determining steps of TiO2 photoelectrocatalytic reaction by electrochemical impedance spectroscopy

In an attempt to ascertain the rate-determining steps (RDS) of TiO2 photoelectrocatalytic (PEC) reaction, the PEC oxidation of sulfosalicylic acid (SSA) solution in a TiO2-coated electrode reactor system was monitored by applying the electrochemical impedance spectroscopy (EIS) method. In the meantime, an EIS mathematical model was first established to theoretically simulate the PEC reaction. Based on the EIS model, the theoretical simulation indicates three typical reactions in a PEC oxidation process, which include the charge-transfer-dominated reaction, both the charge-transfer- and adsorption-dominated reaction, and the adsorption-dominated reaction. The experimental results of EIS measurement showed that there was only one arc/semicircle on the EIS plane display when the external bias applied was below 200 mV (vs SCE) in the SSA PEC degradation whereas there were two arcs/semicircles when the externally applied bias exceeded 200 mV (vs SCE). The experimental results have a good agreement with the model simulation. The EIS method in this study provides an easier way to determine the RDS in a PEC oxidation process, which would be helpful to better control the reaction in practice.

Accurate quantum mechanical calculation for the N+OH reaction

Accurate three-dimensional time-dependent quantum wave packet calculations for the N+OH reaction on the (3)A' potential energy surface [Guadagnini, Schatz, and Walch, J. Chem. Phys. 102, 774 (1995)] have been carried out. The calculations show for the first time that the initial state-selected reaction probabilities are dominated by resonance structures, and the lifetime of the resonance is generally in the subpicosecond time scale. The calculated reaction cross sections indicate that they are a decreasing function of the translational energy, which is in agreement qualitatively with the quasiclassical trajectory calculations. The rate constants obtained from the quantum mechanical calculations are consistent with the quasiclassical trajectory results and the experimental measurements. (C) 2003 American Institute of Physics.