Raman spectra of proton order of thin ice Ih film

The polarized Raman spectra of the upper part of a thin ice Ih film were obtained in the range of 150 cm⁻¹ to 3800 cm⁻¹. The spectra showed clear polarization dependence; several new peaks were also observed. The longitudinaloptic–tranverseoptic (LO–TO) splitting of the mode near 220 cm⁻¹ in the translational vibration region was experimentally confirmed at 133 K. The Fermi resonance between the bending overtone (around 3270 cm⁻¹) and symmetry stretching fundamental (around 3350 cm⁻¹) in the stretching vibration region appeared at nearly the same temperature. Results showed that ice XI (i.e. proton‐ordered phase of ice Ih) slowly formed in the upper part of a thin ice Ih film without KOH as the temperature gradually decreased below 133 K. Copyright © 2015 John Wiley & Sons, Ltd.     

胞外高钾对大鼠背根神经元超极化电流的影响

应用全细胞膜片钳技术研究了胞外高钾对大鼠背根神经元（DRG）超极化电流（Ih）的影响．结果表明,Ih随着胞外钾离子浓度的增大而增大,同时随着外加刺激电压的增高而增强．当胞外钾离子浓度[Kext]为4,8和16mmol／L时,半数激活电压V1/2分别为-98±1．9,-106±1．3（p〈0．05）和-110±1．0mV（p〈0．05）,其对应的最大电流的峰值分别为1085±340,1576±409和2124±614pA,与4mmol／L比较,后者分别增长了45％和92％．胞外高钾使,Ih激活曲线显著左移,说明高Kext改变了超极化电流的激活过程．提高细胞外钾离子浓度,可以使早期钾通道（又称快通道）的激活时间常数增大,使晚期钾通道（又称慢通道）激活时间常数减小．当胞外钾离子浓度由4mmol／L升高到8和16mmol／L时,翻转电位右移,但不具有显著性差异．结果提示,细胞外高浓度钾可增强大鼠背根神经元超极化电流,Ih,改变Ih的激活过程,从而提高了神经元的兴奋性,产生不正常的动作电位,对神经细胞产生损伤．     

5d过渡金属原子中心镶嵌Ag团簇M@Ag12(M=Hf～Hg)Ih和Oh构型的密度泛函理论研究

采用相对论密度泛函理论方法对Ih和Oh构型M@Ag12 (M＝Hf～Hg)的几何和电子结构进行了系统的研究. 研究表明, 原子半径之和与团簇的电子结构共同决定了M—Ag键长的大小. M@Ag12的成键能来自中心原子的嵌入能和Ag12笼子的形变能. 最高占据轨道为成键轨道的团簇比反键轨道的团簇的稳定性强. 我们发现在此系列中, Ih构型不一定总比Oh构型稳定. Hf@Ag12, Ir@Ag12, Au@Ag12和Hg@Ag12的Oh构型比Ih构型稳定.     

Behaviour of implanted arsenic in silicon single crystals subjected to transient heating with incoherent light

The behaviour of ion-implanted arsenic in 100-oriented silicon single crystals exposed to continuous incoherent light from a xenon arc lamp has been analyzed with sheet resistivity measurements, Rutherford backscattering spectrometry, and ion channeling including angular scans. Redistribution, substitutionality, and electrical activity of arsenic were followed as functions of exposure time (6–20s) and induced temperature (1000°–1100°C). Redistribution was observed for implanted concentrations exceeding 4×10²⁰ at.%/cm³. High substitutional fractions, between 95% and 99%, and low sheet resistivities were found for all annealed samples. Formation mechanism of arsenic substitutional solid solutions during transient heating of implanted layers is discussed.     

利用拉曼光谱分析冰Ih相的表面薄层的氢键结构

水是生活中一种最基本且最重要的物质,由于它的一些奇特性质和反常物性,得到了广泛的研究,而拉曼光谱是研究水分子结构的一种非常合适的方法,它通过获得分子的振动和转动信息来理解分子结构和分子间的相互作用。在常压下测量了-20～-190 ℃温度范围内冰Ih相的表面薄层的拉曼光谱,实验结果发现随温度降低,冰Ih相的O∶H范德瓦尔斯键向高波数方向移动,而O-H极性共价键向低波数方向移动;且拉曼频移与温度呈线性关系,通过对不同振动模式的斜率进行比较,判断其键长的伸缩变化关系,从而证明了冰Ih相密度随温度的减小而增大,采用氢键理论(结构)给予了解释。同时,发现在-150 ℃时,O-H键反对称伸缩振动模式和O∶H键振动模式的拉曼峰强发生了突变,这表明冰Ih相发生了相变--冰Ⅺ相(冰Ih的质子有序相)。     

Simple computing of the viscosity of water–dioxane mixtures,according to a fluctuating SPC/E‐Ih interstitial model

In this contribution, we propose a new simple and fast computing approach to model liquid water and water‐1,4 dioxane mixture, which is intermediate between molecular dynamics calculation and lattice fluid H‐bonding theory in which water molecules are arranged according to a fluctuating hexagonal I_h network. It generalizes the interstitial mixture models of Samoilov and Pauling by increasing the number of spatial configurations into the space of phases due to the addition of rotations and vibrations of the molecules around their equilibrium positions. The potential energy landscape is determined by the generalization of the Madelung's approach to the molecular water network using simple point charge model (SPC/E partial charges). This approach allows useful predictions as the possibility of incorporation of a molecule of dioxane in the water I_h‐network or how some cooperative dynamic jumps (site ‐ hole) of water molecules, contribute to lower Eyring's activation energies and thus to facilitate the viscous flow. © 2017 Wiley Periodicals, Inc.     

Dynamical Fracture in Ice Ih as Modeled by TIP4P/Ice and mW Water Potentials

Fracture in ice I_h is simulated with molecular dynamics utilizing two potential fields, TIP4P/Ice and mW, and in different temperature conditions. The simulations produce propagating crack speeds over a large range of fracture energies. Terminal crack speed simulated with TIP4P/Ice potential can reach more than 200 m/s befitting experimental results. On the other hand, for mW potential, crack speed is around 5 m/s. The TIP4P/ice model suggests a brittle ice while mW potential describes a much more ductile material. The computational simulations are designed to permit direct comparison with experiments which can be performed in the hereafter. This comparison could provide a sensitive test to interatomic potentials.     

C80n(D2,Ih)的Jahn-Teller畸变和电子光谱

Jahn-Teller distortion of C80n(D2,Ih) was studied by the INDO method. It shows that C80(D2) is more stable than C80(Ih), which is in agreement with the experiment. Jahn-Teller distortion did not take place in C80n(D2) but happened in some of ions for C80n(Ih). Total energy of C80n was affected by the increase in absolute values of electric charges. Electronic spectra of C80 were calculated for the first time. Not only spectrum data of C80 consistent with the experiment were obtained but also electronic spectra of C80n were predicted where the electronic transition was assigned theoretically. The reason for the red shift of UV bands for C80n(D2) compared with that of C80(D2) and the blue-shift of peaks for C80n(Ih) relative to C80(Ih) is that the LUMO-HOMO energy gap of C80n(D2) is less than that of C80(D2) whereas the energy gap of C80n(Ih) is bigger than that of C80(Ih).