Photoemission intensity oscillations in the valence bands of C70 film

We have measured and analyzed the photoemission spectra (PES) of a C₇₀ film in the photon energy region from 13.4 eV to 98.4 eV. The photoelectron intensities of two C 2p π-derived features (denoted by A and B) oscillate regularly in the whole energy region with some fine structures below ∼30 eV. To obtain the detailed information of the oscillations, we have developed a sophisticated but practical procedure for intensity calculation. The procedure consists of two core concepts. The first is ascribing the PES features to their corresponding molecular orbitals with the help of density functional calculations. The second is a background subtraction algorithm. With this procedure, we obtained the oscillating behavior for individual features (A and B), which is by and large consistent with the predictions based on the spherical symmetric approximation although C₇₀ has the ellipsoidal shape. Owing to the solid state effect, the oscillating amplitudes of the A/B intensity ratios are smaller than those of gas phase C₇₀, but an orbital shift reported recently was not observed on our sample. The oscillating curve of a deeper feature, which consists of both σ and π states, are also reported.     

Comparison of two types of vertically aligned ZnO NRs for highly efficient polymer solar cells

Vertically aligned ZnO nanorods (NR) are prepared by two different syntheses methods and applied on polymer solar cells (PSCs). The ZnO electrodes work as the electron transport layer with the P3HT:PCBM blend acting as the active material. Several organic blend solution conditions are optimized: concentration, solvent, and deposition speed. The effect of different NR electrode morphologies is analyzed on the solar cell performance and characterized by current–voltage curves and IPCE analyses. The photovoltaic performance of the solar cells was observed to be influenced by many factors, among them infiltration of the organic P3HT:PCBM blend within the ZnO NR layer. The infiltration of the active layer was monitored by cross section SEM and energy dispersive X-ray spectroscopy analyses. Our results show that higher power conversion efficiencies are achieved when shorter NRs lengths are applied. The best power conversion efficiency obtained was 2.0% for a 400 nm ZnO NR electrode. © 2012 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2013     

中高能电子被甲烷及氯代甲烷散射的总截面

利用可加性规则，使用HartreeFock波函数，采用由束缚原子概念修正过的复光学势（由静 电势、交换势、修正极化势及吸收势这四部分组成），在较大的能量(30—5000eV)范围内对 电子被甲烷及氯代甲烷（CH₄，CCl₄，CHCl₃，CH₂Cl₂和CH ₃Cl）散射的总截面进行了计算，且将计算结果与实验结果及其他理论计算 结果进行 了比较.结果表明，利用被束缚原子概念修正过的复光学势及可加性规则进行计算，所得结 果的精度要比利用未被束缚原子概念修正的复光学势及可加性规则进行计算得到的结果好很 多.因此，在复光学势中采用束缚原子概念可提高电子被分子散射的总截面的计算准确度. 关键词： 电子散射 可加性规则 束缚原子 总截面     

Z=18—82原子的同步辐射内壳层光电离积分截面的计算和讨论

此文计算了Ｚ＝１８－８２的原子在北京同步辐射４Ｂ９Ａ束线的白色Ｘ光照射下的光电离积分截面Ｇ值。结果表明，有三个Ｇ值较大的区域，Ｚ＝１８－２０，３９－４７和５９－８２，最大值分别为３．８×１０－６，１．６×１０－５和３．５×１０－５ｐｈｏｔｏｎｓ·ｃｍ２／ｓ。同时，估计了平衡时主要多重电荷态离子数目，分析了用同步辐射和离子阱进行多重电荷态实验的新的候选原子，讨论了有关实验方法和技术。     

用组态相互作用理论研究He原子的非谐振光致电离

本文用组态相互作用理论研究Ｈｅ原子的非谐振光致电离。本文详细分析双重激发自电离态，考察第一电离阈值附近的非谐振谱，计算非谐振区的ｅ－Ｈｅ＋，１，３Ｐ散射位相移动及来自ｌｓｎｓ１，３Ｓ的光致电离截面，本文计算结果与实验观测值及现有的理论结果相比较，相当符合。     

Arithmetic cusp shapes are dense

In this article we verify an orbifold version of a conjecture of Nimershiem from 1998. Namely, for every flat n-manifold M, we show that the set of similarity classes of flat metrics on M which occur as a cusp cross-section of a hyperbolic (n + 1)-orbifold is dense in the space of similarity classes of flat metrics on M. The set used for density is precisely the set of those classes which arise in arithmetic orbifolds.      

空洞敏感材料有限变形中的横向变形系数

讨论了空沿敏感韧性及超塑性材料由于变形损伤引起的体积膨胀，提出了弹塑性有限变形下表征体积膨胀特性的横向主形系数在各向同性损伤条件下的解析表达式。     

Analytical capabilities of high performance liquid chromatography – Atmospheric pressure photoionization – Orbitrap mass spectrometry (HPLC-APPI-Orbitrap-MS) for the trace determination of novel and emerging flame retardants in fish

A new analytical method was established and validated for the analysis of 27 brominated flame retardants (BFRs), including so called “emerging” and “novel” BFRs (EBFRs and NBFRs) in fish samples. High performance liquid chromatography (HPLC) coupled to Orbitrap mass spectrometry (Orbitrap-MS) employing atmospheric pressure photoionization (APPI) interface operated in negative mode was used for the identification/quantitation of contaminants. HPLC-Orbitrap-MS analysis provided a fast separation of selected analytes within 14 min, thus demonstrating a high throughput processing of samples. The developed methodology was tested by intralaboratory validation in terms of recovery, repeatability, linear calibration ranges, instrumental and method limits of quantitation (i-LOQ and m-LOQ), and where possible, trueness was verified by analysis of certified reference materials (CRMs). Recoveries of analytes were between 80 and 119%, while the repeatability in terms of relative standard deviations (RSDs) was in the range from 1.2 to 15.5%. The measured values for both analyzed CRMs agreed with the provided consensus values, revealing the recovery of reference concentrations in 72–119% range. The elaborated method met the sensitivity criterion according to Commission Recommendation 2014/118/EU on monitoring of BFRs in food products for majority of the compounds. The concentrations of polybrominated diphenyl ethers (PBDEs) in real samples determined by HPLC-APPI-Orbitrap-MS method and validated gas chromatography–high-resolution mass spectrometry (GC–HRMS) method were found to be in a good agreement.     

Theoretical Investigation on Photoionization and Dissociative Photoionization of Toluene

The photoionization and dissociation photoionization of toluene have been studied using quantum chemistry methods.The geometries and frequencies of the reactants,transition states and products have been performed at B3LYP/6-311++G (d,p) level,and single-point energy calculations for all the stationary points were carried out at DFT calculations of the optimized structures with the G3B3 level.The ionization energies of toluene and the appearance energies for major fragment ions,C₇H₇⁺,C₆H₅⁺,C₅H₆⁺,C₅H₅⁺,are determined to be 8.90,11.15 or 11.03,12.72,13.69,16.28 eV,respectively,which are all in good agreement with published experimental data.With the help of available published experimental data and theoretical results,four dissociative photoionization channels have been proposed:C₇H₇⁺+H,C₆H₅⁺+CH₃,C₅H₆⁺+C₂H₂,C₅H₅⁺+C₂H₂+H.Transition structures and intermediates for those isomerization processes are determined in this work.Especially,the structures of C₅H₆⁺ and C₅H₅⁺ produced by dissociative photoionization of toluene have been defined as chain structure in this work with theoretical calculations.     

A non-linear model for the dynamics of open cross-section thin-walled beams—Part I: formulation

A non-linear one-dimensional model of inextensional, shear undeformable, thin-walled beam with an open cross-section is developed. Non-linear in-plane and out-of-plane warping and torsional elongation effects are included in the model. By using the Vlasov kinematical hypotheses, together with the assumption that the cross-section is undeformable in its own plane, the non-linear warping is described in terms of the flexural and torsional curvatures. Due to the internal constraints, the displacement field depends on three components only, two transversal translations of the shear center and the torsional rotation. Three non-linear differential equations of motion up to the third order are derived using the Hamilton principle. Taking into account the order of magnitude of the various terms, the equations are simplified and the importance of each contribution is discussed. The effect of symmetry properties is also outlined. Finally, a discrete form of the equations is given, which is used in Part II to study dynamic coupling phenomena in conditions of internal resonance.