理论计算中电势能零点的选取对电荷注入的影响

基于紧束缚的Su-Schrieffer-Heeger(SSH)模型,利用非绝热的动力学方法,研究了金属/聚合物结构中电势能零点的选取对电荷注入的影响.理论计算发现,电场越强,电势能零点的选取对电荷注入的影响就越大. 关键词： 电势能 电荷注入 非绝热动力学     

有机阴离子柱撑钾修饰水滑石吸附性能研究

类水滑石是250~450℃下用于CO_2燃烧前捕集的一类重要吸附剂。本文通过替代普通碳酸根镁铝水滑石(MG70)中的CO_3~(2-),制备了正辛酸根柱撑水滑石(LDH-8C)和硬脂酸根柱撑水滑石(LDH-8C),并通过XRD谱图表征水滑石层板间距。热重分析(TGA)实验结果表明,正辛酸根柱撑的钾修饰水滑石吸附量可达1.36 mmol/g,硬脂酸根柱撑的钾修饰水滑石吸附量可达1.93 mmol/g。但考虑到硬脂酸根离子常温下溶解度较低,制备工艺复杂等因素,正辛酸柱撑钾修饰水滑石更具应用潜力。     

氯离子吸附单层对Au(111)电极表面应力的贡献

以Cl-为例 ,应用格子气模型 ,建立了阴离子吸附层对Au(111)表面应力贡献的统计热力学理论 ,计算了吸附层Cl-离子间相互作用能、表面应力贡献和二维体积弹性模量 .计算结果表明 ,Cl-吸附层对表面应力贡献的大小 ,与实验值相近 ;在Cl-低覆盖度时 ,经验包括ClO4 -贡献 ,计算了表面应力变化 电荷密度曲线 ,近似呈线性关系 ;对于Cl-/Au(111)体系 ,表面应力与表面张力之差与表面应力同量级 ,两者差别不可忽略 .较好地解释了有关的实验事实 .     

缩酮席夫碱类阴离子识别的量子化学研究

缩酮席夫碱是良好的阴离子识别剂,利用量子化学密度泛函理论研究了3种缩酮席夫碱阴离子受体与阴离子客体相结合的空间结构、电荷分布、结合能等方面的变化,计算结果表明,阴离子受体分子的阴离子结合位点位于亚氨基-NH-部,受体分子和阴离子间通过氢键相互作用,阴离子有一部分负电荷转移到受体分子中,且转移的电荷量为R3-3 R3-2 R3-1,在考察的阴离子中,F~-与受体分子的结合能最大,而在3种受体分子中,R3-3对阴离子结合能最大.计算模拟结果,与实验情况相吻合.     

a-Si:H/a-SiN_x:H超晶格中空间电势分布和光电导的理论计算

本文从a-Si:H体材料的缺陷态模型出发,考虑在a-Si:H/a-SiN:H超晶格中由于空间电荷转移掺杂效应,以及界面不对称引起的a-Si:H阱层的能带下降和弯曲,严格求解空间电势分布和电荷分布,发现a-Si:H阱层中能带的下降值远大于由界面电荷不对称所引起的两端电势能差,且随转移到阱层中的电荷总量的变化非常敏感。空间电荷分布比较平缓,当不对称参数K=0.9时,空间电荷浓度的最大差值不到两倍。在此基础上,计算了超晶格中光电导的温度曲线,发现引起超晶格中暗电导和光电导相对于单层膜增大的主要原因是转移电荷量的多少,而界面电荷不对称的影响则小得多。计算中对带尾态采用Simmons-Taylor理论,考虑a-Si:H中悬挂键的相关性,并用巨正则分布讨论其在复合过程中的行为。     

有机硼酸盐插层Zn/Al-LDH的红外和拉曼光谱特征

研究了碳酸根和硼酸根的二元锌铝水滑石的X射线衍射,拉曼和红外光谱特征。采用一步水热共沉淀法,分别制得结晶良好的层间为碳酸根和硼酸根的二元锌铝水滑石。X射线衍射分析显示,硼酸根插层后水滑石（003）特征衍射峰向小角度移动,峰型尖锐,水滑石通道高度从0.28 nm增加至0.42 nm;红外光谱和拉曼光谱特征表明,硼酸根插层后,碳酸根的红外和拉曼特征峰消失。层间硼酸根以B₃O₃(OH)-₄,B₄O₅(OH)2-₄和B(OH)-₄三种形式存在。随层间离子的不同,与羟基相关的红外光谱和拉曼光谱峰位均有所改变。研究结果表明以硼酸三正丁酯为插层剂,可获得单一相、纯度较高的硼酸根型锌铝水滑石,拉曼光谱可准确探测水滑石层间阴离子变化对其结构和性能的影响。     

11-钨锌三元杂多阴离子层状化合物的合成、表征及催化活性

用离子交换法将具有K egg in结构11-钨锌三元杂多化合物K8[M ZnW11（H2O）O39]（M=Co2＋、N i2＋、Cu2＋、Cd2＋）嵌入到Zn2A l类水滑石中,得到层状化合物：Zn2A l-[M ZnW11（H2O）O39]（M=Co2＋、N i2＋、Cu2＋、Cd2＋）,并用XRD、IR、UV对其进行了表征。结果表明,杂多阴离子进入水滑石层间后,仍保留了其K egg in结构。利用层状化合物催化合成乙酸正丁酯考察其催化活性,结果表明,层状化合物在酯化反应中显示优良的催化性能。     

静电场中的相关能量

从点电荷到带电体,对静电场中引入的几个相关能量,即电势能、电场能、电相互作用能、自能、固有能、互能等做了辨析和探究.电势能是带电体间或带电体与电场间的相互作用能,具有相对性和共有性.在指定电荷相距无限远电势能为零的条件下,解析法给出的电场能本质上就是电势能.自能即固有能和互能分别是对单一带电体的电场能和多带电体间的相互作用能的另一种表述.论文还进一步对点电荷电场能发散问题做了讨论,指出了球形带电体场能公式的适用极限.     

a-Si:H/a-SiNx:H超晶格中空间电势分布和光电导的理论计算

本文从a-Si:H体材料的缺陷态模型出发,考虑在a-Si:H/a-SiN_x:H超晶格中由于空间电荷转移掺杂效应,以及界面不对称引起的a-Si:H阱层的能带下降和弯曲,严格求解空间电势分布和电荷分布,发现a-Si:H阱层中能带的下降值远大于由界面电荷不对称所引起的两端电势能差,且随转移到阱层中的电荷总量的变化非常敏感。空间电荷分布比较平缓,当不对称参数K=0.9时,空间电荷浓度的最大差值不到两倍。在此基础上,计算了超晶格中光电导的温度曲线,发现引起超晶格中暗电导和光电导相对于单层膜增大的主要原因是转移电荷量的多少,而界面电荷不对称的影响则小得多。计算中对带尾态采用Simmons-Taylor理论,考虑a-Si:H中悬挂键的相关性,并用巨正则分布讨论其在复合过程中的行为。 关键词：     

关于电压、电势和电势差概念的理解

文章讨论了稳定涡旋电场中导体上的电压,并把该情况及似稳条件下导体上的"电势""电势差"与静电场中的电势、电势差作了比较。结果表明:只存在静电场时,空间任一点有电势,两点间有电势差;存在涡旋电场时,在一定条件下(形成稳定电流和似稳电流时)在导体上任一点有"电势",只在由导体连接着的两点间有"电势差"。当电场为只由静止电荷激发的静电场,此时一点的电势值与零点的选择有关,电势差与积分路径无关;当电场为全部电场中的保守场部分时,一点的"电势"值与零点的选择有关,"电势差"也与积分路径无关。两点间电势差是单位正电荷从一点经任意路径移到另一点时外力克服静电力做功而增加的能量,即静电势能的增量;两点间"电势差"是单位正电荷从导体上任一点经导体中的任意路径移到另一点时获得的(净)能量,是外力所做的功除去发热剩余的能量,数值上恰等于静电势能的增量。     

Effect of pH on the uptake of arsenate and vanadate by hydrotalcites in alkaline solutions: a Raman spectroscopic study

Hydrotalcites have been synthesised using solutions of three different pH values to assess the effect of pH on the uptake of arsenate and vanadate. The ability of these hydrotalcites to remove vanadate and arsenate from solution has been determined by inductively coupled optical emission spectroscopy. Raman spectroscopy was used to monitor changes in the anionic species for hydrotalcites synthesised at different pH values. The results show a reduction in the concentration of arsenate and vanadate anions that are removed in extremely alkaline solutions. Hydrotalcites containing arsenate and vanadate are stable in solutions up to pH 10. Exposure of these hydrotalcites to higher pH values results in the removal of large percentages of arsenate and vanadate from the hydrotalcite interlayer. Copyright © 2010 John Wiley & Sons, Ltd.     

基于B3PyMPM∶Cs高效叠层OLED器件的制备

以B 3 PyMPM∶Cs/Al/HAT-CN作为电荷生成单元制备高效叠层绿色磷光有机电致发光器件,叠层器件的最大电流效率和最大流明效率分别为172.2 cd/A和111.0 lm/W,在5 mA/cm^2电流密度下,叠层器件的电压和亮度分别为传统器件的2.04倍和2.84倍.为了探究叠层器件性能优于传统器件的原因,研究了电荷生成单元内的电荷产生和注入过程,以及薄层铝对电子注入特性和电荷生成单元稳定性的影响.实验结果表明,电荷能够有效地在电荷生成单元内产生并顺利注入电子传输层中,B3PyMPM∶Cs和HAT-CN间Al薄层的插入能够进一步提高电子注入效率及器件结构的稳定性.     

IR CHARACTERISTICS AND CATALYTIC ACTIVITIES OF CU-CO-AL HYDROTALCITES

Series of Co-Al and Co-Cu-Al hydrotalcites were synthesized, thermally activated and characterized. The correlation between the hydrotalcite composition and their IR spectra were discussed along with the results of X-ray diffraction analyses. The specific surface areas of hydrotalcites and their catalytic activities for nitrous oxide decomposition upon calcination were studied. As Co was partially replaced by Cu. the catalytic activity was improved by 10% under the same reaction conditions (Co/Cu/Al = 2.7/0.3/1). A spinel Cu_xCo_3-xO₄ was formed in calcined hydrotalcites.     

Preparation and Tunable Luminescence Properties of Tb(III)-Doped Zinc–Aluminum Hydrotalcite-Like Compounds

Journal of Applied Spectroscopy - Tb3+-doped Zn–Al (Zn–Al–Tb) hydrotalcites with tunable blue-green emission synthesized by co-precipitation. The compositions and properties of...     

Evidence for the changes in hole injection mechanism with a CoPc hole injection layer

The hole injection in hole-only devices with the structures of Al/N,N′-bis(1-naphthyle)-N,N′-diphenyl-1,1′-biphenyl-4,4′-diamine (NPB)/ITO and Al/NPB/cobalt phthalocyanine (CoPc)/ITO were analyzed. With the combined analysis of current density–voltage and impedance measurement, the charge injection mechanism based on the injection limited current model was investigated. The NPB single layer device shows Richardson–Schottky type thermionic emission in the entire applied bias range. On the other hand, the device with the CoPc hole injection layer shows thermionic emission until the applied bias reaches 3.7 V. Increasing the bias further, Fowler–Nordheim tunneling dominates the charge injection. The changes of hole injection mechanism were discussed by evaluating the energy level changes with internal field distributions.     

Coexistence of solvated electrons and solvent valence anions in negatively charged acetonitrile clusters, (CH3CN)-n(n=10-100)

Anion photoelectron spectroscopy of acetonitrile cluster anions, (CH3CN)(-)(n) (n=10-100), successfully demonstrates the competitive coexistence of two different anionic species: a solvated electron and a solvent-bound valence anion. The distinctly different nature of these anions is revealed by hole-burning-type photoelectron spectroscopy and relative photodetachment cross section measurements. This unusual coexistence is attributed to the closely lying nature of their anionic states at just the number of solvent molecules sufficient to almost complete the first solvation layer.     

Molecular dynamics simulations of the melting of Al–Ni nanowires

Molecular dynamics (MD) simulations were performed to investigate the influence of nickel (Ni) composition and nanowire thickness on the thermal properties of Al-x%Ni (at%) nanowires using the embedded atom model (EAM) potential. The melting of the nanowire was characterised by studying the temperature dependence of the cohesive energy and mean square displacement. The effect of the nanowire thickness on the cohesive energy, melting temperature, heat capacity as well as latent heat was studied in canonical ensemble. Moreover, the crystal stability of Al, Al-20%Ni, Al-40%Ni, Al-60%Ni, Al-80%Ni, Al₃Ni, Ni₃Al and Ni nanowires was studied at different temperatures using mean square displacement and cohesive energy.     

Ionic monolayers on metals: I. layers of like ions

We estimate the energy of a layer of like ions adsorbed on an atomically smooth face of a metal crystal. We consider only adions of large radius, so that the method of electrostatic images can be used in evaluating the energy. For periodic layers of high density, we find large deviations from the dipole approximation of Topping. Also, we estimate the increase in electrostatic energy accompanying disordering of a layer, and use the result to discuss thermal disordering of Na and Cs layers on W(110). We emphasize that the charge transfer to a layer of like ions must be small. For example, O and S anions of integral charge cannot form densely packed layers on metals.     

Laser synthesis of aluminium nanoparticles in biocompatible polymer solutions

Pulsed laser ablation of Aluminium (Al) in pure water rapidly forms a thin alumina (Al₂O₃) layer which drastically modifies surface plasmon resonance (SPR) absorption characteristics in deep-UV region. Initially, pure aluminium nanoparticles (NPs) are generated in water without any stabilizers or surfactants at low laser fluence which gradually transform to stable Al-Al₂O₃ core-shell nanostructure with increasing either residency time or fluence. The role of laser wavelength and fluence on the SPR properties and oxidation characteristics of Al NPs has been investigated in detail. We also present a one-step in situ synthesis of oxide-free stable Al NPs in biocompatible polymer solutions using laser ablation in liquid method. We have used nonionic polymers (PVP, PVA and PEG) and anionic surfactant (SDS) stabilizer to suppress the Al₂O₃ formation and studied the effect of polymer functional group, polymeric chain length, polymer concentration and anionic surfactant on the incipient embryonic aluminium particles and their sizes. The different functional groups of polymers resulted in different oxidation states of Al. PVP and PVA polymers resulted in pure Al NPs; however, PEG and SDS resulted in alumina-modified Al NPs. The Al nanoparticles capped with PVP, PVA, and PEG show a good correlation between nanoparticle stability and monomeric length of the polymer chain.