The structure and photocatalytic activity of TiO2 thin films deposited by dc magnetron sputtering

This paper seeks to determine the optimal settings for the deposition parameters, for TiO₂ thin film, prepared on non-alkali glass substrates, by direct current (dc) sputtering, using a ceramic TiO₂ target in an argon gas environment. An orthogonal array, the signal-to-noise ratio and analysis of variance are used to analyze the effect of the deposition parameters. Using the Taguchi method for design of a robust experiment, the interactions between factors are also investigated. The main deposition parameters, such as dc power (W), sputtering pressure (Pa), substrate temperature (°C) and deposition time (min), were optimized, with reference to the structure and photocatalytic characteristics of TiO₂. The results of this study show that substrate temperature and deposition time have the most significant effect on photocatalytic performance. For the optimal combination of deposition parameters, the (1 1 0) and (2 0 0) peaks of the rutile structure and the (2 0 0) peak of the anatase structure were observed, at 2θ ∼ 27.4°, 39.2° and 48°, respectively. The experimental results illustrate that the Taguchi method allowed a suitable solution to the problem, with the minimum number of trials, compared to a full factorial design. The adhesion of the coatings was also measured and evaluated, via a scratch test. Superior wear behavior was observed, for the TiO₂ film, because of the increased strength of the interface of micro-blasted tools.     

First-principles investigation of the elastic and electronic properties of the binary intermetallics in the Al–La alloy system

The structural, elastic and electronic properties of Al₂La, AlLa₃ and Al₃La binary intermetallics in the Al–La alloy system were investigated using the first-principles method. The calculated lattice constants were consistent with the experimental values. Formation enthalpy and cohesive energy showed that the studied Al₂La, AlLa₃ and Al₃La all have a higher structural stability, and the alloying ability of Al₂La and Al₃La is stronger than that of AlLa₃. The single-crystal elastic constants (C_ij) as well as polycrystalline elastic parameters (bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio υ and anisotropy value A) were calculated by the Voigt–Reuss–Hill (V–R–H) approximations, and the relationship of these elastic parameters between Al₂La, AlLa₃ and Al₃La phases were discussed in detail. The results showed that Al₂La and Al₃La which are anisotropic materials are absolutely brittle, while the isotropic AlLa₃ is slightly ductile. Finally, the electronic density of states (DOS) was also calculated to reveal the underlying mechanism of structural stability.     

Excited‐state hydrogen bonding dynamics of pyruvic acid and geminal‐diol, 2,2‐dihydroxypropanoic acid in aqueous solution: a DFT/TDDFT study

In this work, we present the optimized ground state geometrical structures, electronic excitation energies and corresponding oscillation strengths of the low‐lying electronically excited states for the isolated Tce‐CH3COCOOH and Tce‐CH3C(OH)2COOH as well as their corresponding hydrogen‐bonded dimers Tce‐CH3COCOOH‐H2O and Tce‐CH3C(OH)2COOH‐H2O through time‐dependent density functional theory method. It is found that the intermolecular hydrogen bonds C=O···H‐O are strengthened in the electronically excited states of the hydrogen‐bonded dimers Tce‐CH3COCOOH‐H2O and Tce‐CH3C(OH)2COOH‐H2O, in that the excitation energies of the related excited states for the hydrogen‐bonded dimers are decreased compared with those of the corresponding monomers. The calculated results are consistent with the rules that are first demonstrated by Zhao on the excited‐state hydrogen bonding dynamics. Copyright © 2012 John Wiley & Sons, Ltd.     

Tuning exchange bias through zero field cooling from different remanent states above blocking temperature in Ni50Mn36Sb14 alloy

Changing remanent states above blocking temperature (T_B) in Ni₅₀Mn₃₆Sb₁₄ alloy has been proven to be an effective way of tuning the value and sign of exchange bias (EB) field. The hysteresis loops at 5 K exhibit double shifted shape, indicating that there are two opposite EB signs resulting from an imprint of domain pattern of ferromagnetic (FM) regions into anti‐ferromagetic (AFM) ones during cooling. All the results demonstrate that the interfacial spin configuration plays a crucial role on the origin of EB, while the high cooling field not only induces a single FM domain state above T_B but also tunes the fractions of FM and AFM interactions through martensitic transition. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

730 eV电子碰撞He原子(e, 2e)电离的三重微分截面

考虑初态He原子电子间的关联效应、末态敲出电子与剩余束缚电子间的关联效应和末态屏蔽效应, 计算和分析了在共面、大能量损失和小动量转移这一特殊几何条件下730eV电子离化He原子的三重微分截面. 所得结果与Stevenson等人的相对实验数据和CCC理论计算结果进行比较发现: 所得到的理论曲线能够反映实验数据给出的三重微分截面的结构特征.     

Photonic crystal refractive index sensing based on sandwich structure

An ultracompact refractive index sensing based on the sandwich structure of photonic crystal is presented and demonstrated with solutions of water, methylsilicone and silicone. The performances of the sensor are analyzed theoretically by using Fabry-Perot cavity mode, the change in opposite direction between the transmission of the refractive index sensing and its quality factor is derived. The experimental results are consistent with the results of theoretical analysis.     

Reaction mechanism for CO oxidation on Cu(3 1 1): A density functional theory study

The microscopic reaction mechanism for CO oxidation on Cu(3 1 1) surface has been investigated by means of comprehensive density functional theory (DFT) calculations. The elementary steps studied include O₂ adsorption and dissociation, dissociated O atom adsorption and diffusion, as well as CO adsorption and oxidation on the metal. Our results reveal that O₂ is considerably reactive on the Cu(3 1 1) surface and will spontaneously dissociate at several adsorption states, which process are highly dependent on the orientation and site of the adsorbed oxygen molecule. The dissociated O atom may likely diffuse via inner terrace sites or from a terrace site to a step site due to the low barriers. Furthermore, we find that the energetically most favorable site for CO molecule on Cu(3 1 1) is the step edge site. According to our calculations, the reaction barrier of CO + O → CO₂ is about 0.3 eV lower in energy than that of CO + O₂ → CO₂ + O, suggesting the former mechanism play a main role in CO oxidation on the Cu(3 1 1) surface.     

Gas challenge-blood oxygen level-dependent (GC-BOLD) MRI in the rat Novikoff hepatoma model

Purpose

The purpose of the study was to investigate the relationship between gas challenge-blood oxygen level-dependent (GC-BOLD) response angiogenesis and tumor size in rat Novikoff hepatoma model.

Materials and Methods

Twenty adult male Sprague-Dawley rats (weighting 301-325 g) were used for our Animal Care and Use Committee-approved experiments. N1-S1 Novikoff hepatomas were grown in 14 rats with sizes ranging from 0.42 to 2.81 cm. All experiments were performed at 3.0 T using a custom-built rodent receiver coil. A multiple gradient-echo sequence was used for R2^? measurements, first during room air (78% N₂/20% O₂) breathing and then after 10 min of carbogen (95% O₂/5% CO₂) breathing. After image acquisition, rats were euthanized, and the tumors were harvested for histological evaluation.

Results

The R2^? change between air and carbogen breathing for small hepatomas was positive; R2^? changes changed to negative values for larger hepatomas. We found a significant positive correlation between tumor R2^? change and tumor microvessel density (MVD) (r=0.798, P=.001) and a significant inverse correlation between tumor R2^? change and tumor size (r=−0.840, P<.0001).

Conclusions

GC-BOLD magnetic resonance imaging measurements are well correlated to MVD levels and tumor size in the N1-S1 Novikoff hepatoma model; GC-BOLD measurements may serve as noninvasive biomarkers for evaluating angiogenesis and disease progression and/or therapy response.     

CO2在沸石咪唑酯骨架材料中的吸附机理研究

沸石咪唑脂骨架材料（ZIFs）是一种新型的温室气体CO₂吸附材料。本文采用密度泛函理论计算CO₂在ZIF-68两种不同类型链（nIM和bIM）上的吸附能,计算中选用GGA/PW91泛函。计算结果表明CO₂分子在nIM链上和bIM链上的吸附存在明显的差异。在bIM链上,由于弱的C-H键的存在导致吸附过程中链的几何形状容易发生变形,从而得到较大的吸附能。吸附过程中CO₂分子的键角均有变化,在硝基官能团附近发生吸附时由于硝基的极化作用导致CO₂分子键角变化较其它吸附位变化明显。CO₂分子在nIM和bIM链上的吸附主要以物理吸附为主,范德华力是主要的相互作用力。     

基于高光谱数据和模型反演植被叶面积指数的进展

植被叶面积指数(Leaf Area Index , LAI)是陆面过程中影响陆-气交换的重要参数,也是表征植被冠层结构最基本的参量之一。准确而快速地获取LAI是植被-气候相互作用、植被生态和农作物估产研究不可缺少的工作。本文首先针对LAI和高光谱遥感进行概述,然后从不同平台高光谱传感器数据和不同反演方法两个角度总结了国内外近些年来高光谱遥感LAI的研究进展,最后分析了高光谱遥感反演LAI的未来发展方向。