Au(111)表面(非)共面配体-吡啶与Fe配位形成自组装网络结构

选用4个吡啶端基共面与非共面的两种分子(分子I:5,10,15,20-四(4-吡啶基)卟啉;分子II:四(4-(4-吡啶基)苯基)甲烷)分别与Fe配位,在Au(111)表面成功自组装形成二维配位网格结构,并探究了二维受限环境对非平面分子自组装的影响.超高真空扫描隧道显微镜实验发现,分子I主要通过Fe原子四配位形成正方形结构;分子II主要通过Fe原子三配位形成蜂窝状结构;对比发现非共面的吡啶端基除与Fe配位形成二维网络结构外,其余的吡啶端基可能成为进一步修饰Fe原子的模板,实现了表面配位结构的功能性.     

Cd(0001)基底上并五苯分子单层的结构相变

并五苯是一种典型的有机半导体分子,在有机电子学中具有重要的应用价值.本文利用有机分子束沉积与低温扫描隧道显微镜研究了Cd(0001)衬底上并五苯分子的自组装结构,发现了3个温度诱导的结构相变:(1)在室温沉积的条件下,并五苯形成无序排列的分子单层.(2)经过320 K的退火,并五苯单层发生了无序-有序相变,交替排列的两种分子链构成了鲱鱼骨(Herringbone)结构.(3)当退火温度升高至350 K,鲱鱼骨结构转变为一种从未报道过的手性三叶草结构:三个并五苯分子二聚体排列成手性风车结构.(4)进一步增加退火温度至400 K,三叶草结构转变为常见的砖墙(Brick-wall)结构.结合密度泛函理论(DFT)计算,发现并五苯分子两端的电荷密度变化是相反的,表明分子带有电偶极矩.特别有趣的是,并五苯手性三叶草结构的手性可以在STM针尖的电场驱动下从一个对映体转换到另一个对映体.     

单分子磁体与分子自旋电子材料

从单分子磁体合成、结构和性质及其在分子自旋晶体管、分子自旋电子管中的应用等方面,结合最新研究成果对这一有着应用前景的领域作了简要概述.单分子磁体是由内部的磁核和外围的有机分子壳层组成,可以通过修饰有机配体的基团和交换内部磁性离子等方法改善其物理和化学性能:带有烷基间隔基的[Co(Tpy-(CH2)5-SH)2]单核磁分子是一个弱偶合体系,而无烷基间隔基的[Co(TerPy)2]是强偶合,且Kondo温度异常地高(约25 K);将含两个磁中心的二核钒分子([(N,N',N"-trimethyl-1,4,7-triazacyclononane)2 V2(CN)4(μ-C4N4)])嫁接到电极表面出现有趣物理效应.上述就是在分子水平上研究电子自旋和电荷的分子自旋电子装置.     

应力释放诱导的酞菁钴转子阵列

利用低温扫描隧道显微镜研究了酞菁钴(CoPc)分子在Cd(0001)表面上形成的自组装单层和转子阵列.在低温生长的酞菁钴分子单层中发现了应力诱导的3种空位结构:单分子空位、两分子空位和三分子空位.研究发现高温退火会导致结构相变:3种空位结构转变为均匀分布的单分子空位阵列.特别有趣的是,在每个单分子空位内部都存在一个酞菁钴转子.在液氮温度下(78 K),酞菁钴转子围绕着空位中心发生偏心转动;在液氦温度下(4.7 K),转子被冻结在空位的边缘上.     

单分子二极管整流特性的第一性原理计算

在分子电子学领域中, 设计分子的结构可以实现特定的功能. 单分子二极管的整流行为是极具吸引力的器件功能之一. 研究了对称分子和非对称分子结的电子输运, 分别对应为四苯基和二嘧啶基二苯基单分子结, 二者均是共价结合到两金属电极. 与其同源对称嵌段相比, 非对称二嵌段分子表现出明显的整流行为, 且电子输运方向是从二苯基流向二嘧啶基. 利用密度泛函理论(density functional theory, DFT)和非平衡格林函数(non-equilibrium Green's function, NEGF)结合的第一性原理方法研究了单分子结的电子结构及其量子输运. 电流-电压 ($I$-$V$)曲线的非对称性可以用非对称分子二嵌段在偏压下由于电子态的局域性带来的非平衡效应进行解释. 本理论计算定性上符合其他小组的实验结果, 且尝试了不同的末端接触. 结果发现, 实验中的扫描隧道显微镜(scanning tunneling microscope, STM)针尖接触结构会一定程度地抵消非对称分子的整流效应, 而 STM 针尖接触结构的结果分析也符合之前的理论预测.     

表面修饰的金纳米粒子的制作及表征

通过硼氢化钠NaBH4还原金氯酸HAuCl4，成功地制作了羧酸酯表面修饰的金纳米粒子，并用丁二酸硫醇作为硫醇配体稳定剂，抑制了纳米粒子的进一步生长，这种方法有效地把粒径控制在纳米范围内并且粒径分布范围小，只需通过一次反应就可大量地制得1－20nm、具有量子效应的纳米料，用X射线衍射仪、透射式电子显微镜和隧道扫描显微镜对这些粒子进行了检测，证实了大量的粒子都是面心立方结构，硫醇配体在金粒子在表面由化学吸附形成一层单分子膜，隧道扫描显微镜观察到了这一层单分子膜。     

Nd（10-x）Fe81.2B8Cu0.8Wx合金的结构及磁性研究

利用机械合金化法制备了Nd(10-x)Fe81.2B8Cu0.8Wx系列合金.采用X射线衍射仪(XRD)、扫描电子显微镜(SEM)和振动样品磁强计(VSM)对不同球磨时间制备的样品的显微结构及其磁性能进行了研究.结果表明,适量的添加W能够促进硬磁相Nd2Fe14B的析出,并且提高磁体的抗氧化性.W的质量分数为1%时样品综合磁性能最佳.     

磁性磷酸银催化剂的制备及其光催化性能研究

采用沉积沉淀法制备了四氧化三铁负载磷酸银(Ag3PO4/Fe304)可见光磁性催化剂,利用透射电子显微镜(TEM)、扫描电子显微镜(SEM)对催化剂的微观形貌进行了表征.用甲基橙的光催化降解评价了不同负载量的Ag3PO4/Fe304复合催化剂的光催化性能.结果表明:当Ag3PO4负载量为50％时光降解效果最好,在模拟太阳光下,辐照80 min后的降解率可达到90％以上.     

[{Fe(Salen)}3(Fe(CN)6}(MeOH)2]n·3nH2O的磁性研究

采用溶液法合成了二维网状结构化合物[{Fe(Salen)}2{Fe(CN)6}(MeOH)2]n·3nH2O,通过场冷和零场冷磁化强度随温度变化关系图、ueff-T图我们知道该化合物为铁磁性分子基磁体,居里温度在7 K附近,与另外两种相似的二维网状结构分子磁体比较,得出层间距离对该类化合物的磁特性有较大的影响.     

高能量分辨率扫描隧道谱的发展及其在单自旋态和低维超导电性研究的应用

在发展高能量分辨率扫描隧道谱的基础上,实现了基于自旋翻转的非弹性隧道谱,从而实现了对单自旋态的探测,并成功在单分子尺度上研究了自旋间的超交换作用.还探测到了磁性原子在超导能隙中诱导的多重束缚态,并利用这些束缚态在单原子尺度上研究了自旋间的相互作用,在实空间实现了对单个原子的化学识别.利用低温扫描隧道谱,证明生长在Si基片的单原子层厚的铅和铟薄膜为超导体,这是至今报道的最薄的超导体.     

Markedness and its Interpretation in Language Use

Language markedness is a common phenomenon in languages, and is reflected from hearing, vision and sense, i.e. the variation in the three aspects such as phonology, morphology and semantics. This paper focuses on the interpretation of markedness in language use following the three perspectives, i.e. pragmatic interpretation, psychological interpretation and cognitive interpretation, with an aim to define the function of markedness.     

Features of Women's language

Language is a means of verbal communication. People use language to communicate with each other. In the society, no two speakers are exactly alike in the way of speaking. Some differences are due to age, gender, statue and personality. Above all, gender is one of the obvious reasons. The writer of this paper tries to describe the features of women＇s language from these perspectives： pronunciation, intonation, diction, subjects, grammar and discourse. From the discussion of the features of women＇s language, more attention should be paid to language use in social context. What＇s more, the linguistic phenomena in a speaking community can be understood more thoroughly.     

低渗透非均质砂岩油藏启动压力梯度研究

理论推导与室内实验相结合,建立了低渗透非均质砂岩油藏启动压力梯度确定方法。首先借助油藏流场与电场相似的原理,推导了非均质砂岩油藏启动压力梯度计算公式。其次基于稳定流实验方法,建立了非均质砂岩油藏启动压力梯度测试方法。结果表明:低渗透非均质砂岩油藏的启动压力梯度确定遵循两个等效原则。平面非均质油藏的启动压力梯度等于各级渗透率段的启动压力梯度关于长度的加权平均;纵向非均质油藏的启动压力梯度等于各渗透率层的启动压力梯度关于渗透率与渗流面积乘积的加权平均。研究成果可用于有效指导低渗透非均质砂岩油藏的合理井距确定,促进该类油藏的高效开发。     

On Tragic Consciousness In The Works By Ernest Hemingway

As an American modern novelist who were famous in the literary world, Hemingway was not a person who always followed the trend but a sharp observer. At the same time, he was a tragedy maestro, he paid great attention on existence, fate and end-result. The dramatis personae's tragedy of his works was an extreme limit by all means tragedy on the meaning of fearless challenge that failed. The beauty of tragedy was not produced on the destruction of life, but now this kind of value was in the impact activity. They performed for the reader about the tragedy on challenging for the limit and the death.     

Achieving Unusual States of Matter Under High Pressure

正The periodicity of the elements and the non-reactivity of the inner-shell electrons are two related principles of chemistry,rooted in the atomic shell structure.Within compounds,Group I elements,for example,invariably assume the+1 oxidation state,and their chemical properties differ completely from those of the p-block elements.These general rules govern our understanding of chemical structures and reactions.Using first principles calcula-     

Exchange-Correlation and Electronic Excitation Energies from Pairing Matrix Fluctuations

We have developed an adiabatic connection to formulate the ground-state exchange-correlation energy in terms of pairing matrix linear fluctuations.This formulation of the exchange-correlation energy opens a new channel for density functional approximations based on the many-body perturbation theory.We illustrate the potential of such approaches with an approximation based on the particle-particle Random Phase Approximation(pp-RPA).This re-     

Density Functional Theory for the Response of Periodic Systems to Electric Fields Based on the Vector Potential Approach

正The electronic and nuclear(structural/vibrational)response of 1D-3D nanoscale systems to electric fields gives rise to a host of optical,mechanical,spectral,etc.properties that are of high theoretical and applied interest.Due to the computational difficulty of treating such large systems it is convenient to model them as infinite and periodic(at least,in first approximation).The fundamental theoretical/computational problem in doing so is that     

On the Thermodynamic Limit for Responses to Static Electromagnetic Fields

For molecular systems,the quantum-mechanical treatment of their responses to static electromagnetic fields usually employs a scalar-potential treatment of the electric field and a vector-potential treatment of the magnetic field.Although the potential for each field separately is associated with the choice of an(unphysical)origin,the precise choice of the origin for the electrostatic field has little consequences for the results.This is different for the     

An affordable accurate evaluation of the binding conformations predicted by molecular docking studies in bio-system

Franck-Condon factors bridge the gap between theoretical modeling and experimental observations for molecular electronic spectroscopy and electron transfer.Under the displaced harmonic oscillator approximation,multidimensional Franck-Condon factors are decomposed into a product of many one-dimensional(1D)Franck-Condon(FC)factors,and each 1D-FC factor is associated with one Huang-Rhys factor that determines the leading contribution of     

Call for Papers

<正>"The Journal of Shanghai Normal University:Mathematics"is published by Shanghai Normal University as regular issues of The Journal of Shanghai Normal University each year from 2014 in English.The editors-in-chief of the issues are professors Yuhao Cong and Maoan Han.The Journal of Shanghai Normal University was started in 1958 with