硼/磷掺杂单壁碳纳米管电子结构的第一性原理计算

利用第一性原理电子结构计算方法,基于密度函数理论(DFT),研究了硼(B)/磷(P)掺杂单壁碳纳米管.有无外电场时的总能量,Mayer键级,能带结构和态密度被计算.结果表明有电场时B/P掺杂单壁碳纳米管比无电场时更稳定.B/P掺杂单壁碳纳米管有特殊的能带结构,非常不同于B/N掺杂碳纳米管;由于硼/磷掺杂打破了单壁碳纳米管的对称结构,使得金属型碳纳米管被转换为半导体型.B/P掺杂单壁碳纳米管中的成键方式被详细研究.     

硅掺杂碳纳米管的第一原理研究

采用密度泛函理论研究了纯（5,5）碳纳米管和硅掺杂（5,5）碳纳米管的几何结构和电子结构,计算了硅掺杂后碳纳米管局部结构的变化、硅掺杂碳纳米管的形成能和表面的电荷分布,以及硅原子掺杂前后碳纳米管的差分电荷密度。研究结果表明硅原子掺杂对碳纳米管的结构影响很大,硅原子与碳原子形成化学键,引起碳纳米管上电荷重新分布,引起电荷转移。     

多壁碳纳米管负载镧掺杂氢氧化铁纳米胶粒修饰碳纤维簇电极对CO2的光电催化还原研究

通过溶胶法制备了氢氧化铁溶胶纳米粒子及镧掺杂氢氧化铁溶胶纳米粒子,多壁碳纳米管负载后,化学修饰在碳纤维簇电极上,制备出多壁碳纳米管负载镧掺杂氢氧化铁纳米胶粒修饰碳纤维簇电极,该电极对CO_2有光电催化还原作用。多壁碳纳米管修饰后增加了电极的表面积,氢氧化铁纳米胶粒修饰后还原电流变大增强了电催化还原功能,镧掺杂后起始电位正移增加了光催化还原功能。以MOPAC2012提供的PM7半经验分子轨道方法在设计的铁-氧-氯构成的氢氧化铁分子簇模型上进行半经验分子轨道计算,通过对计算结果的热力学,能级,分子轨道组成以及光谱分析表明,氢氧化铁溶胶纳米粒子及其镧掺杂对CO_2有光电催化还原行为。所设计的分子簇模型是具有热力学稳定的结构,镧掺杂加强了其稳定性。氢氧化铁分子簇具有较好的电子转移性,镧掺杂降低了其费米能级高度,有利于光催化,与实验结果相对应。且催化后的CO_2在键长、分子结构以及红外光谱都发生了较大变化,并具有碳酸的前体结构,实现了对CO_2分子的活化和光电化学催化还原。     

掺氮碳纳米管阵列的制备及其场发射特性

使用结构简单的单温炉设备,以二茂铁为碳源与催化剂,三聚氰胺为氮源在硅基底制备出了碳纳米管阵列。所得的碳纳米管为多壁结构,单根碳纳米管的平均直径为50nm,长度为15μm,有着很好的定向性。透射电子显微镜(TEM)和X射线光电子谱(XPS)分析表明所得的碳纳米管是氮掺杂的。利用场发射显微镜研究了掺氮碳纳米管阵列的平面场发射特性,相应的开启场强为1.60V/μm,场发射图像表明了其有较高的场发射点密度。     

氮掺杂单壁碳纳米管结构的第一原理计算

利用第一原理, 通过密度泛函理论计算掺杂氮原子的单壁碳纳米管几种可能的几何结构. 研究表明, 含氮的锯齿型单壁碳纳米管比含氮的扶手椅型单壁碳纳米管的几何结构稳定; 在富含氮的单壁碳纳米管中, 径向形变比轴向形变明显, 并讨论了掺杂氮后碳纳米管中碳氮原子间的键合情况.      

氟掺杂对碳纳米管场发射特性的影响

首先建立有限长两端开口、一端封闭、两端封闭的(5,5)型单壁碳纳米管的分子模型,采用原子替代方法得到氟掺杂结构.在此基础上,利用基于局域密度泛函理论的第一原理方法对其进行几何结构优化,再计算其结合能、费米能级和电子态密度等,从而讨论氟掺杂对三种碳纳米管场发射特性的影响.计算结果表明,掺氟后三种碳纳米管的费米能级明显升高,其中一端封闭的单壁碳纳米管的费米能级成线性增大,两端封闭的单壁碳纳米管的费米能级升幅最大,且费米能级处的电子态密度较高,说明两端封闭和一端封闭的单壁碳纳米管经氟掺杂后比两端开口的单壁碳纳米管将在场发射上有着更好的应用前景.     

聚苯胺的掺杂及其导电性能研究

利用对甲基苯磺酸（ＴＳＡ）和磺基水杨酸（ＳＳＡ）对聚苯胺（ＰＡｎ）进行了掺杂，研究了在掺杂过程中浓度、温度及时间对聚苯胺电导率的影响，并对掺杂态ＰＡｎ在空气中电导率与温度的关系进行了研究，结果表明ＴＳＡ和ＳＳＡ掺杂的ＰＡｎ在研究的温度范围内电导率均随温度的提高而增加。     

碳纳米管对扭曲向列相液晶显示模式电-光性能的影响

选用单壁及多壁碳纳米管掺杂在液晶中制备了扭曲向列相液晶显示模式液晶盒,采用液晶综合参数测试仪研究了单壁及多壁碳纳米管对扭曲向列相液晶显示模式液晶盒的驱动电压、对比度及响应时间的影响. 结果表明:单壁及多壁碳纳米管的加入均能显著降低扭曲向列相液晶显示模式液晶盒的驱动电压,但对比度也有较大幅度的降低. 掺杂单壁碳纳米管的液晶盒的开态及关态响应时间均有一定程度的增加,而掺杂多壁碳纳米管的液晶盒关态响应时间基本上有所降低,开态响应时间没有明显的变化规律.     

不同预处理对多壁碳纳米管储氢性能的影响

研究了经不同预处理后多壁碳纳米管的储氢性能.结果表明:多壁碳纳米管的吸附量在0～12 MPa范围内有一个极大值,极值点的压力和吸附量与样品的种类,处理方法等密切相关;不同量不同碱金属的掺杂对多壁碳纳米管吸附的影响稍有不同;加热活化对提高多壁碳纳米管的吸附量很有效,常温下,在将近9 MPa的平衡压力下,可以达到4.48%...     

卤素掺杂对多壁碳纳米管导电性能的影响

通过气体吸附,制备了掺氯、溴、碘的多壁碳纳米管材料.与未掺杂多壁碳纳米管(MWNTs)相比,掺氯MWNTs电导率提高到原来的5倍以上,掺溴MWNTs电导率提高到原来的3倍左右,掺碘对MWNTs电导率基本无影响.用拉曼光谱和X光电子能谱(XPS)分析研究了卤素和MWNTs间的相互作用.同时研究了载流子浓度和迁移率对复合材料电导率的影响,结果表明:卤素的电负性越强,掺杂后多壁碳纳米管的载流子平均自由程提高越多,载流子迁移率提高越大;卤素与MWNT s之间的相互作用越强,产生的载流子越多,掺杂后的MWNTs载流子浓度提高越大.     

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