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71.
The adsorption of CN on Cu(1 1 1), Ni(1 1 1) and Ni(1 0 0) has been investigated using density functional theory (DFT). While experimental studies of CN on Cu(1 1 1) show the molecular axis to be essentially parallel to the surface, the normally-preferred DFT approach using the generalised gradient approximation (GGA) yields a lowest energy configuration with the C-N axis perpendicular to the surface, although calculations using the local density approximation (LDA) do indicate that the experimental geometry is energetically favoured. The same conclusions are found for CN on Ni(1 1 1); on both surfaces bonding through the N atom is always unfavourable, in contrast to some earlier published results of ab initio calculations for Ni(1 1 1)/CN and Ni(1 0 0)/CN. The different predictions of the GGA and LDA approaches may lie in subtly different relative energies of the CN 5σ and 1π orbitals, a situation somewhat similar to that for CO adsorbed on Pt(1 1 1) which has proved challenging for DFT calculations. On Ni(1 0 0) GGA calculations favour a lying-down species in a hollow site in a geometry rather similar to that found experimentally and in GGA calculations for CN on Ni(1 1 0). 相似文献
72.
Nanocrystalline thin films of copper selenide have been grown on glass and tin doped-indium oxide substrates using chemical method. At ambient temperature, golden films have been synthesized and annealed at 200 °C for 1 h and were examined for their structural, surface morphological and optical properties by means of X-ray diffraction (XRD), scanning electron microscopy and UV-vis spectrophotometry techniques, respectively. Cu2−xSe phase was confirmed by XRD pattern and spherical grains of 30 ± 4 - 40 ± 4 nm in size aggregated over about 130 ± 10 nm islands were seen by SEM images. Effect of annealing on crystallinity improvement, band edge shift and photoelectrochemical performance (under 80 mW/cm2 light intensity and in lithium iodide electrolyte) has been studied and reported. Observed p-type electrical conductivity in copper selenide thin films make it a suitable candidate for heterojunction solar cells. 相似文献
73.
Nianchen Zhou Wenjian Xu Yu Zhang Jian Zhu Xiulin Zhu 《Journal of polymer science. Part A, Polymer chemistry》2006,44(4):1522-1528
2,2,6,6‐Tetramethyl‐4‐[d‐(+)‐10‐camphorsulfonyl]‐1‐piperidinyloxy was synthesized and used as a chiral nitroxide for the bulk polymerizations of styrene initiated with benzoyl peroxide (BPO), tetraethylthiuram disulfide (TETD), and thermal initiation. The results showed that the polymerizations proceeded in a controlled/living way; that is, the kinetics presented approximately first‐order plots, and the number‐average molecular weights of the polymers with narrow molecular weight distributions (weight‐average molecular weight/number‐average molecular weight) increased with the monomer conversion linearly. The molecular weight distributions in the case of thermal initiation were narrower than those in the case of BPO and TETD, whereas the polymerization rate with BPO or TETD as an initiator was obviously faster than that with thermal initiation. In addition, successful chain‐extension reactions were carried out, and the structures of the obtained polymers were characterized by gel permeation chromatography and 1H NMR. The specific rotations of the polymers were also measured by polarimetric analysis. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 1522–1528, 2006 相似文献
74.
A simple “chimney” method was used to eliminate the voids in an arrangement of quantum dots sized 2 nm on a solid substrate, which resulted in a large well ordered superlattice of area in the order more than 1 μm2. Based on the principle of speeding up the interparticle interaction of nanoparticles to overcome the particle-substrate one, a lateral centripetal force originated from a glass tube acting as a chimney in a simple evaporation device is imposed. This method allows the packing process to be controlled in a mechanical force field, that is, with the same nanogold dispersion different patterns on a substrate—from separate dots to an ordered compact monolayer or even a multilayer structure—could be easily obtained. 相似文献
75.
高分子阳离子絮凝剂用于炼油废水处理研究 总被引:15,自引:0,他引:15
用聚二甲基二烯丙基氯化铵型高分子阳离子絮凝剂处理炼油废水考察了险油和化学耗氧量的动态变化规律。对产生的浮渣性质及滤饼的成份进行了研究。并且与聚合铝的处理效果进行对照。研究结果表明,HCA除油和化学耗管氧量的性能优于PAC,HCA产生的浮渣是PAC的三分之一,而浮渣中的含油量则是PAC的三倍。 相似文献
76.
In this and subsequent papers we will show that several algorithms for the isotonic regression problem may be viewed as active set methods. The active set approach provides a unifying framework for studying algorithms for isotonic regression, simplifies the exposition of existing algorithms and leads to several new efficient algorithms. We also investigate the computational complexity of several algorithms.In this paper we consider the isotonic regression problem with respect to a complete order
where eachw
i
is strictly positive and eachy
i
is an arbitrary real number. We show that the Pool Adjacent Violators algorithm (due to Ayer et al., 1955; Miles, 1959; Kruskal, 1964), is a dual feasible active set method and that the Minimum Lower Set algorithm (due to Brunk et al., 1957) is a primal feasible active set method of computational complexity O(n
2). We present a new O(n) primal feasible active set algorithm. Finally we discuss Van Eeden's method and show that it is of worst-case exponential time complexity.This work was supported by the National Science and Engineering Research Council of Canada under Research Grant A8189 and an Ontario Graduate Scholarship. 相似文献
77.
Metal foils for Raman scattering were prepared by HNO_3 etching method. These foils werefound to exhibit a strong SERS effect and excellent thermal stability. SERS spectra of cystaminehave been taken to illustrate the usefulness of this sample preparation method in the studies ofchemisorption. The ring opening reactions of an epoxy compound have been observed on the topof chemisorbed cystamine on silver foils. 相似文献
78.
Yong-liang Zhu Bin Wang Jian Yu Zhao-xia Guo 《高分子科学》2007,(3):291-296
PEG (Polyethylene Glycol)-grafted nano-titania has been obtained in a one-step procedure using hexamethylene diisocyanate as the coupling agent and dibutyltin dilaurate as the catalyst in toluene at 80℃ and characterized qualitatively by FTIR and quantitatively by elemental analysis and thermogravimetric analysis. A comparison of nano-titania with two other commonly used inorganic nanoparticles, nano-silica and nano-alumina, is made, revealing that reactivity order is nano- silica 〉 nano-alumina 〉 nano-titania in view of PEG grafting. Possible mechanism of PEG grafting is also discussed. 相似文献
79.
AB5型球形合金粉的表面处理研究 总被引:2,自引:0,他引:2
由雾化(Gas-atomization)技术制备的AB5型球形合金粉,作为镍氢电池负极材料具有很多优点:粉粒呈球状便于在多孔基片内装填;耐压耐磨性好;抗碱能力强且不易解胶.但它的电化学初活性差,难于活化.有碍电池中的应用.采用适宜的氧化剂(铜盐水溶液)处理,使球粒表面形成一个富铜、富镍亚层,显著地改善了合金粉的电化学活性.经处理的MlNi3.8CO0.5Mn0.3Al0.4球形合金粉,仅3次充放电循环其放电量便可达到240mA·h·g-1;而未经处理的同一合金粉即便经6次充放电循环其放电量也只有103mA·h·g-1. 相似文献
80.