InAs双壁管状团簇及双壁纳米管结构、稳定性和电子特性的第一性原理研究

利用第一性原理研究InAs双壁管状团簇及其双壁纳米管的几何结构、稳定性和电子特性．几何结构分析表明，In（3pk＋4p）／2As（3pk＋4p）／2（p=6，8，10，k=3，4，…，11）双壁管状团簇的几何构型符合欧拉公式，并得到In（3pk＋4p）／2As（3pk＋4p）／2双壁管状团簇及（m，n）@（2m，2n）（m=n=3，4，5）型InAs纳米管的管径公式．电子特性的计算结果表明：[6，k]@[12，k＋2]型管状团簇和（3，3）Q（6，6）型纳米管稳定性最高；利用前线轨道随尺寸的变化规律，得到InAs双壁管状团簇的生长机理，阐明实验合成InAs纳米管的微观机理；态密度和能带研究结果表明，InAs双壁管状团簇及双壁纳米管都具有半导体特性．     

扶手椅型硅纳米管的电学性质研究

本文采用密度泛函理论的第一性原理方法，对手性指数m=n=K（K为3～15的整数）的扶手型硅纳米管的能带结构和态密度进行了研究。计算结果表明，扶手型（3，3）硅纳米管为间接带隙结构，其余均为直接带隙结构；随着手性指数的增加，硅纳米管的直径增大，硅纳米管的禁带宽度逐渐减小，且导带逐渐下移，总态密度图峰值强度增大；扶手型（3，3）硅纳米管的禁带宽度最大；扶手型（13，13）硅纳米管的禁带宽度最小，说明其导电性优于其他手性指数的扶手椅型硅纳米管；同时，扶手型（4，4）硅纳米管的导带和价带出现重叠，说明扶手型（4，4）硅纳米管为金属性纳米管；态密度图表明扶手型（9，9）硅纳米管的价带顶主要由Si-3p电子态构成，导带底由Si-3p态电子和Si-3s态电子共同构成。     

扶手椅型氮化镓纳米管电子结构与传输特性的研究

本文采用密度泛函理论和非平衡格林函数对扶手椅型氮化镓纳米管（n,n）（2≤ n ≤10）的电子结构和输运性质进行了研究。结果表明,所有的扶手椅型氮化镓纳米管都是间接带隙半导体,带隙随着纳米管直径的增加而增加,并且得到了两极体系下氮化镓纳米管的电流-电压曲线。氮化镓纳米管的半导体特性随着纳米管直径的增加越来越明显,电子态密度和电子透射光谱都具有脉冲型尖峰并且最大峰值随着n的增加而增加。这说明电子态密度和电子透射光谱峰在能量范围内,有较好的对应关系。     

旋光晶体在偏光干涉实验中电光效应的研究

研究了旋光晶体在偏光干涉实验中的电光效应，给出了旋光晶体在偏光干涉实验中出射光强与晶体旋光性之间关系的表达式I—Ao^2cos^2[β-（π/λ）（n1-nr)l]，以及与旋光晶体电光效应之间关系的表达式I—Ao^2cos^2[β-（π/λ）（n1-nr)l (π/λ）（n2-n1)l]。根据这些表达式给出的关系，将典型的旋光晶体La3Ga5SiO14制作成了电光Q开关，像那些用无旋光性晶体制作的Q开关一样工作良好。在中等功率输出的激光器中，La3Ga5SiO14晶体电光Q开关有可能取代氘化磷酸二氢钾(DKDP)晶体电光Q开关。     

TiO2纳米管的力学和电子学性质

基于密度泛函理论研究了纤铁矿和锐钛矿型TiO₂纳米管的原子结构、稳定性、Young模量以及电子能带结构.计算结果显示：在纳米管直径较小时,锐钛矿型TiO₂纳米管的稳定性要好于纤铁矿型纳米管,随着管径的增大,纤铁矿型纳米管变得比锐钛矿型纳米管要更稳定.纤铁矿型TiO₂纳米管具有比锐钛矿型纳米管更大的Young模量,力学性能比较优异.另外,通过对电子能带结构的研究发现,手性对TiO₂纳米管的电子结构影响较大,纤铁矿（0,n）型和锐钛矿（n,0）型纳米管为间接带隙半导体,而纤铁矿（n,0）型和锐钛矿（0,n）型纳米管却具有直接带隙. 关键词： 2纳米管')" href="#">TiO₂纳米管 Young模量 间接带隙 直接带隙     

{Qs}{Q（＇）s} Molecular States in QCD Sum Rules

We systematically investigate the mass spectra of {Qs}{Q（＇）s} molecular states in the framework of QCD sum rules. The interpolating currents representing the molecular states are proposed. Technically, contributions of the operators up to dimension six are included in operator product expansion （OPE）. The masses for molecular states with various {Qs}{Q（＇）s} configurations are presented. The result 4.36 ± 0.08 Ge V for theDs＊ Ds0- ＊ molecular state is consistent with the mass 4350＋4.6 -5.1± 0.7 MeV of the newly observed X（4350）, which could support X（4350） interpreted as a D＊D＊so molecular state.     

碳纳米管与有机小分子官能团相互作用的分子动力学研究

利用Material Studio软件先对不同半径的碳纳米管进行结构优化，再对优化后的纳米管进行分子动力学模拟。得到如下结论：经过优化后小半径纳米管结构基本不变，但是随着半径增大纳米管形变越来越明显。同时通过对多根管簇研究后发现也有相似动力学特性。在以上纳米管结构外面加上一定密度随机排列的对苯二甲酸二辛酯（DOTP）有机分子，发现DOTP有机分子与不同结构、不同半径的纳米管之间都存在相互作用，纳米管半径越大相互作用力也越大，同时DOTP分子在纳米管周围排列也逐渐从无序趋于有序。通过计算以上结构的径向分布函数（RDF）等热力学特性，定性和定量地验证了以上结果。     

空位结构缺陷对C纳米管弹性性质的影响

用分子动力学方法对不同空位缺陷的扶手椅型与锯齿型单壁C纳米管杨氏弹性模量进行了计算和分析. 结果表明：扶手椅型（5, 5）, （10,10）和锯齿型（9, 0）, （18, 0） 纳米管在无缺陷时其杨氏模量分别为948,901和804,860 GPa. 随管径的增大,扶手椅型和锯齿型单壁C纳米管弹性模量分别减小和增大,表现出完全不同的变化规律. 随着C纳米管中单点空位缺陷的均匀增加,杨氏模量下降,当缺陷比率增加到一定程度时,杨氏模量下降骤然趋缓,形成一下降平台;双空位缺陷对C纳米管杨氏模量的影响与其分布方向有关;随单点空位缺陷间原子数的增加,在轴向上,杨氏模量下降到某一值小幅波动,而在周向上杨氏模量先下降,然后上升到某一稳定值. 随两单点空位缺陷的空间距离进一步增大,杨氏模量又呈微降趋势. 通过分子间σ键与π键特征及缺陷间近程电子云耦合作用规律与空位缺陷内部5-1DB缺陷的形成特点等理论对上述规律进行了分析. 关键词： 空位缺陷 C纳米管 分子动力学 杨氏模量     

水和乙醇对纳米管结构聚苯胺电阻率的影响

研究了水和无水乙醇对萘磺酸掺杂的纳米管结构聚苯胺的电阻率-温度依赖关系的影响（测量温区为80—300K）.实验结果表明，水分子和乙醇分子的进入均使样品的电导率升高.利用电荷能量限制隧道模型结合纳米管粉末压片的结构特点，认为样品电阻主要来源于纳米管间接触电阻.水或乙醇分子在纳米管聚苯胺中通过与分子链的相互作用，增加了链间与链上非局域化载流子的数量，增大管间接触界面，降低了载流子的隧穿势垒，进而提高了导电能力.但水和乙醇对样品导电性质影响程度是不同的，主要是因为水分子和乙醇分子在结构和物理化学性质上的不同. 关键词： 聚苯胺 纳米管 电阻率     

Novel high-sensitivity coherent transceiver for optical DPSK/DQPSK signals based on heterodyne detection and electrical delay interferometer

We present a novel coherent transceiver for optical differential phase-shift keying/differential quadrature phase-shift keying （DPSK/DQPSK） signals based on heterodyne detection and electrical delay interferometer. A simulation framework is provided to predict a theoretical sensitivity level for the reported scheme. High sensitivity of -45.18 dBm is achieved for 2.5-Gb/s return-to-zero （RZ）-DPSK signal, and high sensitivities of -36.83 dBm （I tributary） and -35.90 dBm （Q tributary） are observed for 2.5-GBaud/s RZ-DQPSK signal in back-to-back configuration. Transmission for both signals over 100 km is also investigated. Experimental results are discussed and analyzed.     

Fundamentals of liquid crystals and other liquid display technologies

A review of the fundamental concepts associated with passive displays based on liquid crystals and other liquid media is presented. The operation of dynamic scattering and field-effect type liquid crystal displays is discussed in detail. Electrophoretic, electrochromic, rotatable dipole, and liquid vapour displays are also described.     

Proton spin-lattice relaxation in liquid water and liquid ammonia

The proton spin-lattice relaxation time has been measured at 20·8 Mc/s for a series of solutions of water in heavy water and solutions of ammonia in heavy ammonia for the temperature range from the melting point to the liquid-vapour critical temperature. Measurements have also been made for water over limited temperature ranges at several fixed densities.

The contributions to the spin-lattice relaxation time from direct dipolar and spin-rotation interactions have been separated. The spin-rotation interaction contribution appears to be the same for H₂O as for HDO and also as between NH₃, NH₂D and NHD₂ and this result is justified. The correlation times for molecular re-orientation, τ_d, and for molecular angular velocity, τ_sr, are derived from the results and in so doing some support for the Hubbard [12] relation betweent τ_sr and τ_d is adduced. It is found that at the critical temperature τ_sr?τ_d which contrasts with other liquids for which it is usually found that τ_sr??τ_d. The spin-rotation interaction constants in the water and ammonia molecules are found to be approximately 120 kc/s and 80 kc/s, respectively.

An attempt to separate the inter- and intra-molecular contributions to the dipolar spin-lattice relaxation time is possible in principle, in spite of the rapid proton exchange, but is frustrated by the fact that the equilibrium constants are little different from their statistical values. Nevertheless there is evidence that the two interactions vary in much the same way with temperature.

The correlation times deduced from the dipolar relaxation time show close relationship with dielectric, self diffusion and deuteron relaxation time data.

It is suggested that the re-orientation of both water and ammonia molecules may be by a small angle Brownian diffusion even near the critical temperature.     

Anyonic loops in three-dimensional spin liquid and chiral spin liquid

We established a large class of exactly soluble spin liquids and chiral spin liquids on three-dimensional helix lattices by introducing Kitaev-type's spin coupling. In the chiral spin liquids, exact stable ground states with spontaneous breaking of the time reversal symmetry are found. The fractionalized loop excitations in both the spin and chiral spin liquids obey non-Abelian statistics. We characterize this kind of statistics by non-Abelian Berry phase and quantum algebra relation. The topological correlation of loops is independent of local order parameter and it measures the intrinsic global quantum entanglement of degenerate ground states.     

Surface-mediated liquid transport through molecularly thin liquid films on nanotubes

We studied surface-mediated liquid transport through molecularly thin films on individual nanotubes in ambient conditions. The surface fluid with molecular thickness (approximately 10 A) flowed at a constant speed (approximately 10 microm/s) and volume flow rate (approximately 10 al/s) along the nanotubes. The volume flow rate Q follows the power law dependence Q approximately d2.4 on the nanotube diameter d, which is explained with a generic microscopic model.     

ZnO-ionic liquid nanostructures

The mixture of nanostructures derived from the surface interactions and reactivity of ZnO nanoparticles with the room-temperature ionic liquid (IL1) 1-hexyl, 3-methylimidazolium hexafluorophosphate has been studied. Results are discussed on the basis of transmission electron microscopy (TEM) observations, energy dispersive spectroscopy (EDS) analysis, X-ray diffraction (XRD) patterns and X-ray photoelectron spectroscopy (XPS) determinations. Size and morphology changes in ZnO nanoparticles by surface modification with IL1 are observed. ZnF₂ crystalline needles due to reaction with the hexafluorophosphate anion are also formed.     

Nonlinear ultrasonic nature of organic liquid and organic liquid mixture

Based on Jacobson's molecular free length theory in liquids and the relationship between ultrasonic velocity and the molecular free length in organic liquids, this paper deduces the equations for pressure coefficient and temperature coefficient of ultrasonic velocity and nonlinear acoustic parameter B/A in both of organic liquid and organic liquid binary mixtures. These nonlinear acoustic parameters are evaluated against the measured results and data from other sources. The equations reveal the connections between the nonlinear acoustic parameters and some internal structural of the medium or mixtures e.g. the sizes of molecule, several thermodynamic physical parameters and outside status e.g. condition of pressure and temperature of the liquid or liquid mixture. With the equations the nonlinear acoustic parameter B/A of organic liquid binary mixtures, which is impossible to know without the nonlinear acoustic parameter B/A of the tow components before, can be calculated based on the structural and physical parameters of organic liquid and organic liquid binary mixtures.     

How topological rearrangements and liquid fraction control liquid foam stability

The stability of foam is investigated experimentally through coalescence events. Instability (coalescence) occurs when the system is submitted to external perturbations (T1) and when the liquid amount in the film network is below a critical value. Microscopically, transient thick films are observed during film rearrangements. Film rupture, with coalescence and eventual collapse of the foam, occurs when the available local liquid amount is too small for transient films to be formed. Similar experiments and results are shown in the two-bubble case.     

Ferromagnetic liquid droplets

Experimental evidence for ferromagnetic behavior of liquid droplets produced by laser ablation from amorphous alloys is presented for the first time. Thin films of amorphous magnetic materials are fabricated by a laser deposition technique in the presence and in the absence of magnetic field. The differences in the parameters of deposited films are attributed to the ferromagnetic properties of small liquid droplets. Pis’ma Zh. éksp. Teor. Fiz. 67, No. 9, 686–689 (10 May 1998) Published in English in the original Russian journal. Edited by Steve Torstveit.     

Ten years of dispersive liquid–liquid microextraction and derived techniques

Novel solvent microextraction techniques are presently receiving a great deal of interest from analytical chemists, as confirmed by the constantly increasing number of published papers on the topic. The present overview offers a comprehensive collection of publications devoted to dispersive liquid–liquid microextraction and dispersive liquid-phase microextraction as well as their modalities. We cover the articles that were available online up to April 30, 2016. The applications of these techniques are summarized in the tables.