吸附在TiO_2(110)表面的Au_(n-1)Ag(n=1-5)团簇的第一性原理研究

采用第一性原理对Au_(n-1)Ag(n=1-5)团簇所有异构体吸附在TiO_2(110)表面的负载构型进行了结构优化,并分析了负载团簇的最稳定结构的电子性质.研究结果表明:在较稳定的吸附构型中,团簇都与TiO_2表面的两配位的氧(O_(2c))相连接.将不稳定的Au3Ag异构体负载在TiO_2表面后稳定性明显提高.能量分析表明,负载的Au_3Ag为最稳定体系.根据bader电荷和DOS分析,吸附Au_(n-1)Ag(n=1-5)团簇后,有电子从金属团簇转移到吸附基底上.Au_(n-1)Ag(n=4,5)团簇吸附后的TiO_2(110)表面不再具有半导体性质.Au Ag和Au_2Ag团簇与TiO_2表面的作用较弱,它们与TiO_2表面之间的电荷转移较少.     

Ag表面对聚乙烯吡咯烷酮的吸附及纳米结构表面选择机制

为了查明Ag纳米线的选择形成机制以及与表面活性剂之间的相互作用，本文采用了基于密度泛函理论的第一性原理方法研究了不同Ag晶面结构在聚乙烯吡咯烷酮(PVP)体系中稳定性及吸附影响.结果表明：PVP分子体系严重影响不同Ag晶面结构的稳定性，对Ag(200)和Ag(111)晶面结构具有选择性.此外，随着PVP分子聚合度的增加，PVP与Ag(200)晶面的结合比Ag(111)更强，这有助于Ag(200)纳米结构的形成.本文从分子和原子的角度查明了长链PVP分子对Ag纳米结构的调控机制主要受PVP分子中的酮基氧与表面Ag原子之间的成键作用，以及PVP与Ag(200)表面之间的范德华力的影响.     

Ag在Si表面吸附的第一性原理研究

采用基于密度泛函理论的第一性原理平面波赝势方法计算优化了Ag原子在硅惯习面Si(111)和Si（220）晶面的最佳吸附位置,并计算了Ag/Si(111)和Ag/Si(220)体系的表面吸附能和表面态电子结构．研究表明:Si基表面Ag原子的最稳定吸附居于Si(220)晶面的穴位,此时的吸附能最低,其值为5.2569eV,属于强化学吸附;同时由于在Ag/Si(220)体系中,Ag-4d轨道和表面态Si-3s、3p轨道电子的强相互作用,以及Ag-4p轨道的电子云强偏向于Si-3s、3p轨道使得体系的能隙宽度变窄,导电性急剧增大．     

化学吸附与表面多层偏析的相互影响:H/Au-Ag

采用格林函数(GF)方法和多重耦合自洽相干势近似(CPA)方法,研究了氢在Au Ag多层偏析无序二元合金表面的化学吸附,详细地讨论了DBA表面的多层偏析和化学吸附间的相互影响·结果表明,化学吸附引起的表面偏析能够在很大程度上改变合金表面成分和化学吸附能·对于H/Au Ag系统,可以看到随着计入的原子层数的增加,化学吸附能值表现出波动的特征·     

Fe3+/Cu2+/Ag+改性高比表面活性炭对乙腈中二苯并噻吩的吸附

应用浸渍法,采用Fe3+、Cu2+和Ag+对高比表面活性炭(AC)进行改性,制备出3种改性的AC(Fe3+/AC、Cu2+/AC和Ag+/AC).采用静态吸附法测定改性AC吸附乙腈溶液中二苯并噻吩(DBT)的吸附等温线,应用程序升温脱附法(TPD)测定DBT在未改性AC及3种改性AC上的脱附峰面积,并采用Boehm滴定法测定这4种吸附剂的表面总酸性基团含量.结果表明:与未改性的AC相比,Fe3+/AC、Cu2+/AC和Ag+/AC表面的总酸性基团含量增加,其对乙腈溶液中DBT的吸附容量也增大;各吸附剂表面的总酸性基团含量顺序为Fe3+/AC>Cu2+/AC>Ag+/AC>未改性AC,它们对乙腈溶液中DBT的吸附能力在298K下分别提高了30%、20%、14%.以上结果表明AC类吸附剂的吸附容量与其表面的酸性基团含量成正比;应用浸渍法可提高吸附剂表面的酸性基团含量,从而增加吸附剂表面吸附乙腈溶液中DBT的吸附活性位,提高对DBT的吸附能力.     

Ag在Si(001)-(2×1)表面化学吸附的第一性原理研究

用紧束缚下的Muffin-tin轨道线性组合方法研究了0.5个单层Ag原子在Si(001)-(2×1)表面的化学吸附.计算了Ag原子在不同位置时吸附体系的能量.结果表明,Ag原子在cave位时吸附最稳定,在Ag/Si(001)界面不存在Ag-Si混合层,Ag/Si(001)界面为突变界面.同时对电子转移情况和层投影态密...     

1-(2-羟乙基)-2-烷基咪唑啉缓蚀剂在铁表面吸附的分子动力学模拟

采用分子动力学(MD)模拟方法,分析液相条件下6种不同烷基链长的1-(2-羟乙基)-2-烷基咪唑啉缓蚀剂在Fe(001)表面的吸附.结果表明:6种缓蚀剂分子的极性头基均会吸附在铁表面,且头基中的咪唑环在铁表面上近似平行吸附,而分子的烷基碳链则背离金属表面,并以一定的倾角指向液相;随分子烷基链长的增加,缓蚀剂与铁表面的结合强度逐渐增大,同时缓蚀剂膜的致密性也逐渐增大;模拟的6种缓蚀剂分子缓蚀性能与实验结果吻合.     

基于Ag/Si-NPA的DNA碱基高灵敏度SERS探测

以硅纳米孔柱阵列(Si-NPA)为衬底,采用浸渍还原法制备了一种图案化的硅基银纳米结构(Ag/Si-NPA).以Ag/Si-NPA为表面增强拉曼散射(SERS)的活性基底,实现了对鸟嘌呤、胞嘧啶和胸腺嘧啶三种DNA碱基的低浓度探测.结果表明,三种DNA碱基分子均通过羰基和氮原子倾斜吸附于Ag/Si-NPA表面且吸附位点类似,但倾斜角略有不同.随着溶液浓度的降低,碱基分子更趋向平行吸附于基底表面.由此证明,Ag/Si-NPA可以显著增强DNA碱基分子的拉曼散射效应,是一种可用于低浓度生物分子检测的性能优异的SERS活性基底.     

新型铜酸洗缓蚀剂烷基苯并咪唑的研究

采用失重法测定了两种烷基苯并咪唑在0.5 mol/L HCl溶液中对铜的缓蚀率;用扫描电镜观察了铜表面的腐蚀情况;通过吸附等温式和计算吸附自由能,分析了盐酸溶液中烷基苯并咪唑在铜表面的吸附机理.     

新型铜酸洗缓蚀剂烷基苯并咪唑的研究

采用失重法测定了两种烷基苯并咪唑在0.5 mol/L HCl溶液中对铜的缓蚀率;用扫描电镜观察了铜表面的腐蚀情况;通过吸附等温式和计算吸附自由能,分析了盐酸溶液中烷基苯并咪唑在铜表面的吸附机理.     

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.     

An Analysis of Catherine＇s Character——Wuthering Heights

Wuthering Heights, Emily Bronte＇s only novel, was published in December of 1847 under the pseudonym Ellis Bell. The book did not gain immediate success, but it is now thought one of the finest novels in the English language. Catherine is the key character of this masterpiece, because everybody and everything center on her though she had a short life. We can understand this masterpiece better if we know Catherine well.     

Lower Paleozoic oil relationships within Williston Basin, Canada

The Williston Basin is a significant petroleum province, containing oil production zones that include the Middle Cambrian to Lower Ordovician, Upper Ordovician, Middle Devonian, Upper Devonian and Mississippian and within the Jurassic and Cretaceous. The oils of the Williston Basin exhibit a wide range of geochemical characteristics defined as "oil families", although the geochemical signature of the Cambrian Deadwood Formation and Lower Ordovician Winnipeg reservoired oils does not match any "oil family". Despite their close stratigraphic proximity, it is evident that the oils of the Lower Palaeozoic within the Williston Basin are distinct. This suggests the presence of a new "oil family" within the Williston Basin. Diagnostic geochemical signatures occur in the gasoline range chromatograms, within saturate fraction gas chromatograms and biomarker fingerprints. However, some of the established criteria and cross-plots that are currently used to segregate oils into distinct genetic families within the basin do not always meet with success, particularly when applied to the Lower Palaeozoic oils of the Deadwood and Winnipeg Formation.     

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