Structural evolution of anionic silicon clusters SiN (20 <or= N <or= 45)

Results of a combined photoelectron spectroscopy and first-principles density-functional study of SiN- clusters in the size range 20 or= 20. For 28 相似文献   

Dipole-bound anions of beta-alanine: canonical and zwitterionic conformers

The remarkable stabilities of the dipole-bound anions of the canonical and zwitterionic conformers of beta-alanine are predicted at the high level of theories, in which the former is the global minimum and the latter, the anti zwitterionic anion, is the local minimum. In contrast to the dipole-bound anions of glycine, the gauche zwitterionic anion of beta-alanine is an unstable conformer. The vertical electron detachment energies for the canonical and anti zwitterionic anions are 58 and 1145 meV, respectively. The photodetachment electron spectrum of the canonical anion is theoretically simulated on the basis of the Franck-Condon factor calculations.     

Reactions of cerium atoms and dicerium molecules with CO: formation of cerium carbonyls and photoconversion to CO-activated insertion molecules

Reactions of cerium with carbon monoxide molecules in solid argon have been studied using matrix isolation infrared absorption spectroscopy. The cerium carbonyls CeCO and Ce2CO are produced spontaneously on annealing and they are photochemically rearranged to the CCeO and c-Ce2(mu-C)(mu-O) isomers, where Ce and Ce2 are inserted into the CO triple bond. Theoretical calculations indicate that CeCO is an end-on-bonded carbonyl with a quintet ground state, whereas Ce2CO is a rare dinuclear lanthanide carbonyl complex with CO serving as an asymmetrically bridged, side-on ligand. The CCeO molecule was theoretically characterized to have a linear structure with a singlet ground state. Evidence is also presented for the CeCO- anion and other cerium carbonyls with higher coordination numbers.     

Effect of temperature programmes on protein crystallisation

Varying the temperature has been proven to be beneficial for improving the screening efficiency of protein crystallisation, and thus a crystallisation screening strategy based on this phenomenon can be developed. Such a temperature varying strategy can be applied in practical crystallisation screening, however, there are no guidelines for determining what temperature programme should be utilised. It is therefore necessary to investigate how the temperature programme affects the crystallisation process, so as to help people design a suitable temperature programme. For this purpose, we investigated the effect of temperature programmes on the protein crystallisation (lysozyme, proteinase K, and concanavalin A) that are characterised by different solubility behaviours with respect to temperature. Judging from the reproducibility studies of protein crystallisation with different temperature programmes, we recommend using linear temperature programmes for a moderate time period (24 to 48 h) and a large temperature range according to the properties of the proteins. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

基于化学势的吸收过程热力学分析

溴化锂浓溶液对水蒸气的吸收与凝结的热力学过程,一般都用浓度梯度这个驱动势(Fick定律)来分析,但这并不完善。而化学势是引起质传递的真正驱动势,本文基于化学势这一理论对水蒸气的被吸收过程进行了热力学分析,得出蒸发器的水蒸气虽温度低于喷淋溶液的温度,但它的化学势高于溶液中水的化学势,所以被溶液吸收,且溶液温度(浓度)越高化学势差值越大,水蒸气越易被吸收,针对这一特点,本文提出了对吸收器设计的改进意见。     

Rigorous spectral representation of relativistic random phase approximation for finite nuclei

By using the rigorous spectral representation of relativistic random phase approximation, the low-lying excitation of finite nuclei and its longitudinal response function for quasielastic electron scattering are calculated in the σ-ω model of quantum hadrodynamics. It is shown that the reproduction of the correct order of the 1- and 3- excitation states of 16O is due to the contribution of the exchange vertex. There is no significant influence of the retardation effect on the low-lying excitation states. In contrast, the retardation effect plays an important role in the electron scattering process of nuclei. The theoretical longitudinal responses of 12C and 40Ca, including the contributions of the exchange vertex and the retardation effect, are suppressed and reproduce the experimental data better than the results excluding them.     

Cluster Observation of Eelectrostatic Solitary Waves around Magnetic Null Point in Thin Current Sheet

Electrostatic solitary waves （ESWs） are observed in the vicinity of the magnetic null of the widely studied magnetic reconnection taking place at the near-earth tail when current sheet becomes dramatic thinning during substorm time on 1 October 2001. We use the Imada method for the 2-D reconnection model and study the characteristics of ESWs near the X-line region and the magnetic null points. The result shows that the amplitude of the observed ESWs in the vicinity of X-line region ranges from 0.1mV/m to 5mV/m, and the amplitude is larger near the magnetic null points. The generation mechanism and the role of ESWs associated with magnetic reconnection are also discussed.     

Dynamic Fracture Toughness and Failure Mechanisms of ZnO Whiskers Secondary Reinforced Composites

Quasi-static and dynamic fracture properties and damage mechanism of glass fiber polymer composites embeaaea with different mass percentages of ZnO whiskers are investigated by using an Instron Testing machine and a Split- Hopkinson pressure bar. According to the experimental results and linear fracture mechanics, the quasi-static fracture toughness Kic and the dynamic fracture toughness Kid under various impact velocities of specimens are obtained. Fracture mechanism is investigated by fractography analysis with a scanning electron microscope. The experimental results show that the mass percentage of ZnOw has little influence on the quasi-static fracture toughness, but a little influence on the dynamic fracture toughness and time of initial fracture point of specimens by the reason of various fracture mechanisms.     

Pseudo-Rhombus-Shaped Subwavelength Crossed Gratings of GaAs for Broadband Antireflection

Holographic lithography coupled with the nonlinear response of photoresist to the exposure is adopted to fabricate porous photoresist （PR） mask. Conventional dot PR mask is also generated, and both patterns are transferred into a underlying GaAs substrate by the optimal dry etching process to obtain tapered subwavelength crossed gratings （SWCGs） to mimic the moth-eye structure. In comparison of the experiment and simulation, the closely-packed pseudo-rhombus-shaped GaAs SWCGs resulting from the porous mask outperforms the conical counterpart which comes from the dot mask, and achieves a reported lowest mean spectral reflectance of 1.1%.     

Effect of Different Substrate Temperature on Sb-Doped ZnO Thin Films Prepared by Pulsed Laser Deposition on Sapphire Substrates

Sb-doped ZnO thin films are deposited on c-plane sapphire substrates by pulsed laser deposition. Hall results indicate that the conductivity of the Sb-doped ZnO thin films is strongly dependent on the substrate temperature. The sample deposited at the temperature of 550°C exhibits p-type conductivity. It gives a resistivity of 15.25Ω＆#12539;cm, with a Hall mobility of 1.79cm2V-1s-1 and a carrier concentration of 2.290×1017cm-3 at room temperature. The x-ray diffraction indicates that the Sb-doped ZnO thin films deposited in the range of 450-650°C are high c-axis oriented. Low-temperature photoluminescence spectra indicate that the sample deposited at 550°C shows the strong acceptor-bound exciton （A0X） emission.