锗纳米晶体团簇形成的量子点

采用氧化和析出的方法在氧化硅中凝聚生成锗纳米晶体量子点结构。其形成的锗晶体团簇没有突出的棱角和支晶结构,锗晶体团簇的轮廓较圆混,故可以用球形量子点模型来模拟实际的锗晶体团簇。对比了在高温(800℃-1000℃)条件下和在低温(400℃-600℃)用激光照射条件下所生成的锗纳米晶体结构的PL光谱和对应的锗纳米晶体团簇的尺寸分布。高温条件下生成的锗纳米晶体较小(3nm-4nm),低温用激光照射条件下所生成的锗纳米晶体较大(4nm-5nm);其分布结构显示某些尺寸的锗纳米晶体团簇较稳定(3．32nm、3．54nm、3．76nm、3．98nm、4．17nm、4．35nm和4．62nm等),适当的氧化条件可以得到尺寸分布范围较窄的锗纳米晶体团簇。用量子点受限模型计算了锗纳米晶体团簇的能隙结构,用Monte Carlo方法模拟了PL光谱和对应的锗纳米晶体团簇的尺寸分布,分别与实验结果吻合较好。     

GeLi62+团簇的结构及储氢性能研究

利用密度泛函B3LYP理论在6-311+G(d,p)基组水平上研究四价锗负离子经过6个一价锂正离子修饰后的结构和电子特征,并计算了H2分子在其表面的吸附行为,进而研究其储氢性能。结果表明,由6个Li离子修饰锗离子形成GeLi_6~(2+)团簇结构具有较高的动力学稳定性。GeLi_6~(2+)团簇表面最多能够有效吸附18个氢分子,其质量密度为24.10wt%。H2分子与GeLi_6~(2+)团簇的相互作用能量范围为2.14～4.004k Cal.mol-1。储氢性能研究表明GeLi_6~(2+)团簇在储氢领域有望具有良好的应用前景。     

铜团簇的结构和动力学性质

采用分子动力学方法和Ｍｏｒｓｅ相互作用势研究金属团簇Ｃｕｎ的结构和性质，给出不同尺寸团簇的基态结构。当团簇缓慢加热时，具有不同结构和对称性的团簇呈现不同的蒸发过程。从径向分布函数计算出平均最近邻距离随着团簇尺寸的增加而减少。     

Ge6H6几何构型的稳定性和电子结构的研究

应用ＧＡＵＳＳＩＡＮ９２从头算方法研究了Ｇｅ６Ｈ６几何构型的稳定性和电子结构，主要研究了两种最可能的几何构型，发现最稳定的构型是平面六 苯，平面六锗苯比棱柱六锗苯的能量低２０．９ＫＪ／ｍｏｌ，我们也研究了平面六锗苯和棱柱六锗苯的电子结构。     

锗晶的零维纳米结构的光致发光模型

采用氧化和析出的方法在氧化硅中凝聚生成锗纳米晶体量子点结构.对比了在长时间高温退火氧化条件下和在短时间低温退火用激光照射氧化条件下所生成的锗纳米晶体结构的PL光谱和对应的锗纳米晶体团簇的尺寸分布.为了解释605nm波长处的很强的光致发光峰,在Ge纳晶团簇与SiO2的界面处建立起三能级受激光致发光模型.这为锗的集成激光元器件的开发提供了一条新思路.     

衬底温度对射频溅射a—Ge：H薄膜光电性能的影响

本工作用射频溅射法制备出非晶和微晶锗氢膜（ａ－Ｇｅ：Ｈ和μｃ－Ｇｅ：Ｈ）。研究了衬底温度对薄膜光学、电学及结构性能的影响。结果表明：衬底温度Ｔｓ＜２９０℃，沉积出ａ－Ｇｅ：Ｈ膜；Ｔｓ≥２９０℃沉积出μｃ－Ｇｅ：Ｈ膜。其结构、光电性能均当Ｔｓ≥２９０℃时有明显的变化。     

六配位取代水杨酸锗吡啶,喹啉配合物的合成

以ＧｅＣｌ４为原料，首次合成了４个六配位水杨酸锗喹啉配合物．另外，还合成了３个取代水杨酸锗吡啶配合物．元素分析确证了它们的组成；质谱、红外光谱和紫外光谱验证了它们的结构．     

硼团簇链状结构及B5异构化反应的理论研究

采用密度泛函方法B3LYP和二阶微扰方法MP2,在6-311G*基组水平上找到一类硼团簇Bn(n=4~10)亚稳定的准一维链状结构,并且计算其相应的能量,根据计算推测了这种结构的生长趋势.为了考察其稳定性,以B5为例研究了一种稳定结构异构化为准一维链状结构硼团簇的气相反应过程.结果表明:该反应过程为单通道放热反应,放出热量为71.12 kJ.mol-1;反应历经1个过渡态,反应能垒为0.5442 eV.     

新型锗系聚吡咯分子簇络合物的合成、表征及其电子结构的从头算研究

新型锗系聚吡咯分子簇络合物的合成、表征及其电子结构的从头算研究刘尚长金旭东闫丽静刘宁徽宋玉林（辽宁大学化学系，沈阳１１００３６）关键词锗配合物；聚吡咯；分子簇配合物；从头算；Ｇａｏｓｓｉｏｎ程序．锗及其化合物在半导体、超导体、医药、医疗、保健、化学、...     

临沧超大型锗矿床元素地球化学及金属元素有机／无机结合状态

采用腐植体纯化和中子活分析方法,研究了临沧超大型锗矿床矿化褐煤中的金属元素富集特征以及金属元素的有机／无机结合状态,同地壳克拉克值相比,临沧锗矿褐煤中Ｇｅ,Ｗ,Ｕ,Ｓｅ,Ｓｂ,Ｇａ,Ａｓ等元素明显富集,Ｆｅ,Ｍｎ,Ｔｉ,Ｃｒ,Ｖ,Ｃｏ,Ｈｆ,Ｔａ,Ｓｃ,Ｋ,Ｍｇ,Ｎａ强烈亏损,矿化高锗褐煤中Ｇｅ,Ｗ,Ｇａ,Ｓｅ,Ｓｂ,Ａｕ,Ｈｆ,Ｔａ和Ｋ以有机结合状态为主,Ｆｅ,Ｍｎ,Ｃｒ,Ａｓ,Ｚｎ,Ｈｇ,Ｕ则     

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