六配位FeN_6自旋翻转化合物的自旋输运特性（英文）

本文采用第一性原理计算和非平衡格林函数方法,研究了六配位FeN_6的自旋输运特性.理论计算结果表明在外场(如光辐射)作用下通过改变配体与磁芯间键长来实现磁体的高低自旋之间的转换.基于计算得到的透射谱和伏安曲线,发现通过高自旋态分子结的电流显著大于低自旋态磁体,且通过高自旋态分子结的输运特性由自旋向下的电子提供主要贡献.理论预测出来的分子开关和自旋过滤效应表明此类铁基六配体自旋翻转化合物可用于分子自旋电子学器件设计.     

Fe（II）-NH(a1Δ)N4S2自旋翻转单分子磁体的电子输运性质

Spin-crossover (SCO) magnets can act as one of the most possible building blocks in molecular spintronics due to their magnetic bistability between the high-spin (HS) and low-spin (LS) states. Here, the electronic structures and transport properties through SCO magnet Fe(II)-N₄S₂ complexes sandwiched between gold electrodes are explored by performing extensive density functional theory calculations combined with non-equilibrium Green''s function formalism. The optimized Fe-N and Fe-S distances and predicted magnetic moment of the SCO magnet Fe(II)-N₄S₂ complexes agree well with the experimental results. The reversed spin transition between the HS and LS states can be realized by visible light irradiation according to the estimated SCO energy barriers. Based on the obtained transport results, we observe nearly perfect spin- filtering effect in this SCO magnet Fe(II)-N₄S₂ junction with the HS state, and the corresponding current under small bias voltage is mainly contributed by the spin-down electrons, which is obviously larger than that of the LS case. Clearly, these theoretical findings suggest that SCO magnet Fe(II)-N₄S₂ complexes hold potential applications in molecular spintronics.     

基于“结构-定向”理论的微格教学研究——以化学师范生实验教学技能训练为例

实验教学技能是化学师范生必备的教学技能。笔者依据"结构-定向"教学理论,尝试构建化学师范生理想的实验教学心理结构,并以此为导向优化微格训练过程,同时提出相关教学建议。     

g-C3N4/SnS2异质结构:一类有潜力的光解水催化剂

采用第一性原理方法研究了层间耦合作用对g-C₃N₄/SnS₂异质结构的电子结构和吸光性质的影响.发现g-C₃N₄/SnS₂是一类典型的范德瓦异质结构，能有效吸收可见光，其价带顶和导带底与水的氧化还原势匹配，且由于电荷转移而导致的界面处极化场有利于光生载流子的分离.这些理论研究结果表明g-C₃N₄/SnS₂异质结构是一类非常有潜力的光解水催化材料.     

High-sensitivity long-period fiber grating sensor with SAN/cryptophane A for coal mine gas detection

A high-sensitivity long-period fiber grating （LPFG） methane sensor that contains a compact and uniform styrene-acrylonitrile （SAN）/cryptophane A nanofilm is presented. The sensor is prepared by using an automatic dip-coater in a solution of cryptophane A, SAN resin dissolved in ortho-dichlorobenzene, a low- volatile solvent. The effect of film thickness on the LPFG＇s resonant wavelength is thoroughly investigated. The optimum sensor among the three LPFGs with different film thicknesses is directly used to detect the methane concentration in a coal mine gas sample. The results indicate that the sensors with film thicknesses of 484 to 564 nm exhibit a redshifted resonant wavelength when the methane concentration is increased from 0% to 3.5% （vol）. The data demonstrates that the sensor with a film thickness of 484 nm has remarkable sensitivity （~0.633 nm%-X）, and its detection limit can reach 0.2%. The methane concentrations determined by our sensor are consistent with those obtained by gas chromatography.     

以二甲亚砜水溶液为反应介质低温合成纳米级磷酸亚铁锂

采用二甲亚砜水溶液为反应介质,在常压和108℃条件下,经短时间的液相反应直接制备出橄榄石结构的纳米级LiFePO4.IR分析表明,液相法直接制得的LiFePO4晶体结构中含有少量的Fe3＋.将液相直接制备的样品与少量葡萄糖混合后在600℃下焙烧3 h得到类球形的LiFePO4/C材料.电化学测试结果表明,这种纳米级LiFePO4/C材料在0.2 C倍率下放电容量达到157.2 mAh/g,并且具有较好的放电平台.5 C和10 C放电容量仍能达到126.1和103.4 mAh/g,且循环200次后容量没有明显衰减,表现出优异的倍率放电特性和循环性能.     

DBM-偶氮胂催化褪色光度法测定痕量铜

以2, 2'-联吡啶为活化剂, 用Cu(Ⅱ)催化抗坏血酸还原DBM-偶氮胂的褪色反应, 考察了影响反应的条件, 测定了反应级数、表观速率常数及表观活化能, 拟定了反应的最佳条件, 建立了测定痕量铜(Ⅱ)的新方法, 方法的检出限为2.4×10-9 g/mL, 线性范围为0～6.00 ng/mL. 方法已用于池塘水中痕量Cu(Ⅱ)的测定.     

一个实验多种应用——基于金属空气电池的探究

选用锌和易拉罐为电极材料,探究了电解液的种类、浓度、温度以及不同种类的活性炭对金属空气电池的影响,并测定了原电池的空载电压和电流以及电动小风扇和1.5V小灯泡的工作状况。     

基于QUEST定量检测1H MRS大脑代谢物的研究

利用jMRUI时域分析软件模拟先验知识基础集定量检测¹H MRS大脑代谢物. 通过模拟短TE=28 ms的¹H MRS的多种代谢物基础集，经HLSVD奇异值分解滤除残余水峰，将先验知识应用在QUEST算法上对¹H MRS大脑代谢物信号进行定量估计. 结果显示, 基于QUEST能有效获得¹H MRS大脑代谢物的估计浓度. 表明引用先验知识基础集进行¹H MRS定量分析可克服短TE时谱线复杂和波峰重叠峰等问题，极大地提取代谢物的信息.     

三(8-羟基喹啉根)合铝(Ⅲ)配合物的萃取和高效液相色谱分析

Al与 8羟基喹啉反应生成的黄色三（ 8羟基喹啉根）合铝 ?配合物,用氯仿萃取,在 C8烷基键合固定相上,以甲醇乙酸乙酯水 (体积比 40∶ 20∶ 40)为流动相,于 390 nm处测定。拟定了金属配合物的萃取高效液相色谱法,对萃取条件和萃取百分率,色谱分离条件进行了研究。进行了饮用水中总 Al的含量（ 20～ 700μ g· L－ 1）的测定,讨论了测定的灵敏度、选择性和重现性。