金纳米环双体尺寸和耦合效应对表面等离子体共振特性的影响

采用离散偶极子近似方法系统地研究了金纳米环双体的消光光谱及其电场分布. 计算结果表明, 金纳米环双体在耦合作用下的共振消光峰对应着不同振动模式, 改变金纳米环双体的排列方式、 间距和尺寸大小, 其表面等离子体共振消光峰发生红移或蓝移. 因此可以通过对金纳米环双体结构参数和排列方式的设定, 调节其表面等离子体共振消光峰的位置. 电场分布表明, 水平排列的金纳米环双体较单个金纳米环产生更强的局部表面增强电场. 适当的小间距, 较大的内外半径的金纳米环水平阵列更适合做表面增强拉曼散射的衬底, 在生物分子检测等领域具有潜在的应用.     

Magnetic properties for cobalt nanorings: Monte Carlo simulation

In this paper, two structure models of cobalt nanoring cells (double-nanorings and four-nanorings, named as D-rings and F-rings, respectively) have been considered. Base on Monte Carlo simulation, the magnetic properties of the D-rings and F-rings, such as hysteresis loops, spin configuration, coercivity, etc., have been studied. The simulated results indicate that both D-rings and F-rings with different inner radius (r) and separation of ring centers (d) display interesting magnetization behavior and spin configurations (onion-, vortex- and crescent shape vortex-type states) in magnetization process. Moreover, it is found that the overlap between the nearest single nanorings connect can result in the deviation of the vortex-type states in the connected regions. Therefore, the appropriate d should be well considered in the design of nanoring device. The simulated results can be explained by the competition between exchange energy and dipolar energy in Co nanorings system. Furthermore, it is found that the simulated temperature dependence of the coercivity for the D-rings with different d can be well described by H_c=H₀ exp[−(T/T₀)^p].     

Facile fabrication and optical property of β-Bi<Subscript>2</Subscript>O<Subscript>3</Subscript> with novel porous nanoring and nanoplate superstructures

Novel β-Bi₂O₃ crystals with nanoring and nanoplate surperstructures, which are composed of porous nanoparticles with mean pore diameter of 8 nm, were produced via a facile soft chemistry route of solvent refluxing technique. Most of the rings have the average inner diameter of 200 nm and the mean rim thickness of 20 nm. Photoluminescence spectra of the nanorings at room temperature were investigated, which demonstrated that the rings presented excellent optical properties. The influence of aging time on the morphology and structure of β-Bi₂O₃ superstructures was also studied, indicating that the nanoring superstructures transformed into nanoplates after a long aging time. The formation mechanism of the β-Bi₂O₃ superstructures was also explored. This approach will be further extended to solvent-controlled fabrication of related oxides with novel complex superstructures.     

并苯纳米环[6]CA及其衍生物的电子结构和光物理性质的密度泛函理论研究

采用密度泛函理论PBE0方法在6-31G(d, p) 基组水平上对比研究并六苯纳米环[6]CA及BN取代纳米环[6]CA-BN的几何结构及电子性质. 同时探讨锂离子掺杂对不同体系的芳香性、前线分子轨道、电子吸收光谱及传输性质的影响. 通过电离势、亲合势及重组能的计算, 预测纳米环体系得失电子的能力及传输性能. 结果表明:[6]CA的能隙很小, BN取代后, 能隙明显增大; 锂离子掺杂到两种纳米环中, 在不明显改变前线分子轨道分布的前提下, 几乎同步降低了最高占据轨道、 最低未占据轨道能级, 锂离子掺杂使载流子传输性能得到很大改善; 电子吸收光谱拟合发现, BN取代使吸收光谱很大程度蓝移, 吸收强度明显减小; 而锂离子掺杂对光谱的强度及吸收范围没有明显影响. 关键词： 碳纳米环 硼氮纳米环 锂离子掺杂 密度泛函理论     

Domain walls confined in magnetic nanotubes with uniaxial anisotropy

We present calculations of the different domain wall structures confined in magnetic nanotubes, such as transverse wall, asymmetric vortex wall, branch fashion wall, and horse-saddle wall. The wall structures were calculated by micromagnetic simulations. The tube radii R=50 nm and 100 nm, and aspect ratios length/radius L/R≤15 were considered. The magnetic phase diagrams of the stability of different kinds of the domain walls were plotted as function of the tube aspect ratio L/R and the tube thickness (difference of the outer and inner tube radii).     

Phonon and thermal properties of achiral single wall carbon nanotubes

A detailed theoretical study of the phonon and thermal properties of achiral single wall carbon nanotubes has been carried out using force constant model considering up to third nearest-neighbor interactions. We have calculated the phonon dispersions, density of states, radial breathing modes (RBM) and the specific heats for various zigzag and armchair nanotubes, with radii ranging from 2.8 Å to 11.0 Å. A comparative study of phonon spectrum with measured Raman data reveals that the number of Raman active modes for a tube does not depend on the number of atoms present in the unit cell but on its chirality. Calculated phonon modes at the zone center more or less accurately predicted the Raman active modes. The radial breathing mode is of particular interest as for a specific radius of a nanotube it is found to be independent of its chirality. We have also calculated the variation of RBM and G-band modes for tubes of different radii. RBM shows an inverse dependence on the radius of the tube. Finally, the values of specific heat are calculated for various nanotubes at room temperature and it was found that the specific heat shows an exponential dependence on the diameter of the tube.     

Electric field effect on the electronic properties of double-walled carbon-doped boron-nitride nanotubes

Carbon (C) doped zigzag (8, 0)@(16, 0) and armchair (5, 5)@(10, 10) double-walled boron-nitride nanotubes (DWBNNTs), under the influence of external electric fields applied in different directions are studied through first-principles calculations. We have considered the substitution of a B and a N (one species at each wall—inner or outer) by C atoms, generating a type-n inside a type-p semiconductor ((type-n)@(type-p)) and vice-versa. The resulting doped DWBNNT can be thought as a p–n junction. The obtained formation energies and structural properties results indicate that these structures present good stability and are not affected by the electric field application. For the electronic structure, it was observed that external fields can be used to modulate these systems energy gaps. Also, there is a preferred field direction which minimizes the gap values, and the gap increase or decrease is related to the reverse and direct polarization of the p–n junction, respectively.     

Preparation of nickel hydroxide nanorods/nanotubes and microscopic nanorings under hydrothermal conditions

A new kind of structure nickel hydroxide nanorods/nanotubes and nanorings were prepared using hydrothermal conditions at 180°C. The structures of the products were characterized using X-ray diffractometer. The morphologies were observed using transmission electron microscopy (TEM) and selected area electron diffraction (SAED). The results show the nanorods/nanotubes were about 40–60 nm in diameter, several micrometer in length. The inner diameters of the nanotubes and nanorings were all around 20 nm. The formation mechanism of the nanorings was discussed.     

Theoretical study of the permeation of water through TiO2 nanotubes using molecular dynamics simulation

In this study, the theoretical structures of armchair (6, 6) and zigzag (12, 0) TiO₂ nanotubes (TiNTs) were constructed by rolling the (101) layer of an anatase TiO₂ crystal. The (101) layer was made using Materials Studio (MS) by cutting the cleave plane (101) of the anatase TiO₂ crystal. Based on these structures, the basic properties of TiO₂ nanotubes were investigated using MS. Molecular dynamics simulations were performed using the software NAMD to investigate the status and permeation of water through the TiO₂ nanotubes. Structure analysis shows that both the inner and outer walls of the structures were terminated with oxygen atoms. The thicknesses of single tube walls are smaller than that of a perfect triple layer (2.20?Å) in bulk anatase TiO₂. With regard to the bulk Ti–O bond length, the Ti–O bonds in the outer layer are elongated, and are shortened in the inner layer. Molecular dynamics simulation shows that the water molecules in the nanotubes move back and forth, as in one-dimensional Brownian motion. Moreover, the penetration properties of TiNTs are associated with their radii, with the TiNT with larger radii having better penetration properties. Thus, when used in drug delivery or filtration systems, armchair TiNT has a better effect than zigzag TiNT.     

Readdressing the issue of low-temperature resistivity minimum in La0.7Ca0.3MnO3 thin films

We have investigated the origin of low-temperature resistivity minima observed in epitaxial thin films of La_0.7Ca_0.3MnO₃ (thicknesses—300 Å and 3000 Å) using electrical and magneto-transport property measurements. We observe considerably smaller hysteresis in the magnetoresistance measurements for the thicker film than the thinner film. 300 Å film shows meta-stability in the resistivity measurements at low temperature and for this film the sample current ‘I’ shows large effect on the resistivity and its minima temperature. These observations suggest that the strain induces electronic intra grain inhomogeneity in these samples and these inhomogeneities consist of regions of different resistive phases. It appears that the high resistive phase prevents the transport of charge carriers between two low resistive regions thus giving rise to the resistivity minimum in these samples.     

Critical condition of inner cylinder radius for sustaining rotating detonation waves in rotating detonation engine thruster

We describe the critical condition necessary for the inner cylinder radius of a rotating detonation engine (RDE) used for in-space rocket propulsion to sustain adequate thruster performance. Using gaseous C₂H₄ and O₂ as the propellant, we measured thrust and impulse of the RDE experimentally, varying in the inner cylinder radius r_i from 31 mm (typical annular configuration) to 0 (no-inner-cylinder configuration), while keeping the outer cylinder radius (r_o = 39 mm) and propellant injector position (r_inj = 35 mm) constant. In the experiments, we also performed high-speed imaging of self-luminescence in the combustion chamber and engine plume. In the case of relatively large inner cylinder radii (r_i = 23 and 31 mm), rotating detonation waves in the combustion chamber attached to the inner cylinder surface, whereas for relatively small inner cylinder radii (r_i = 0, 9, and 15 mm), rotating detonation waves were observed to detach from the inner cylinder surface. In these small inner radii cases, strong chemical luminescence was observed in the plume, probably due to the existence of soot. On the other hand, for cases where r_i = 15, 23, and 31 mm, the specific impulses were greater than 80% of the ideal value at correct expansion. Meanwhile, for cases r_i = 0 and 9 mm, the specific impulses were below 80% of the ideal expansion value. This was considered to be due to the imperfect detonation combustion (deflagration combustion) observed in small inner cylinder radius cases. Our results suggest that in our experimental conditions, r_i = 15 mm was close to the critical condition for sustaining rotating detonation in a suitable state for efficient thrust generation. This condition in the inner cylinder radius corresponds to a condition in the reduced unburned layer height of 4.5–6.5.     

Frustum pyramid shape of indium bump to lengthen cycling life of InSb infrared detector

The thermal deformation appearing in indium antimonide infrared focal plane arrays (InSb IRFPAs) subjected to thermal shock tests, will easily incur the fracture of InSb chip, this phenomenon restricts the final yield of InSb IRFPAs. In light of the proposed equivalent method, the three dimensional structural modeling of InSb IRFPAs is developed, and the simulated strain distributions are consistent with the buckling pattern, the shallow groove and the local flatness, appearing on the top surface of InSb IRFPAs at the corresponding regions. After comparing the deformation profiles at different regions, we deduce that the top surface flatness of InSb IRFPAs will be improved with frustum pyramid indium bump arrays, and this deduction is verified by the subsequent simulation results. That is, when the top surface area of indium bump is smaller than its bottom surface area, in this paper, the diameter of indium bump bottom surface is set with 24 μm, the simulated Z-components of strain is uniformly covering the whole top surface of InSb IRFPAs, and the deformation amplitude is decreased slowly with the decreasing top surface area of indium frustum pyramid arrays. These findings are beneficial to further improve the flatness of InSb IRFPAs, correspondingly, to lengthen its temperature cycling life.     

Adjustable microwave permeability of nanorings: A micromagnetic investigation

Based on the three-dimensional micromagnetic simulations, we present a method to tailor the microwave permeabilities of magnonic metamaterials cells by a designed nanoring structure. The results show that the permeabilities and resonant frequency are depended on the wall?s thickness of nanorings. The underlying mechanism is ascribed to the presence of strong demagnetization fields, which are associated to the ring?s wall. In addition, the products of magnetic susceptibility and resonant frequency are larger than that predicted from Snoek?s law in polycrystalline particles. These results are direct manifestations of the bi-anisotropy model.     

Coupling between opposite-parity modes in parallel photonic crystal waveguides and its application in unidirectional light transmission

Directional coupling between the even- and odd-parity modes of two parallel dissimilar linear defect waveguides in a square photonic crystal of cylindrical air holes in dielectric background is numerically demonstrated. Projected band-structure computations through the plane-wave expansion method reveal that high-efficiency coupling can be achieved in a frequency range of approximately 9 % extent around the central frequency. Coupling occurs if one row of spacing is maintained between the waveguides supporting even and odd modes, which are composed of annular air holes with outer radii equal to the photonic crystal’s scatterer radii and inner radii of 0.19 and 0.44 periods, respectively. Extinction ratio for coupling from the even to odd mode at the central frequency is 4.0 dB. Coupling length calculated through finite-difference time-domain simulations is approximately 25 periods at the central frequency, in agreement with the estimation through band diagram. Unidirectional light transmission is also demonstrated through finite-difference time-domain simulations, provided that waveguide and coupling lengths are equal. Forward and reverse transmittances of 71 and 0.3 %, respectively, are achieved at the central operation frequency in a 25-period system.     

超级质子-质子对撞机中束流热屏的热-结构耦合模拟分析

束流热屏(beam screen)是新一代高能粒子对撞机中的重要部件,用于将束流在管道中运行时产生的热量转移到冷却系统中,同时通过束流热屏上的排气孔将残余气体输送至冷管壁上,维持良好的真空度.然而,在转移热负载的过程中,温度变化产生的形变会影响束流热屏的结构稳定性.如何在保证束流热屏良好传热性能的情况下,尽量减小形变是优化束流热屏结构设计的关键问题之一.本文采用ANSYS软件对束流热屏模型的传热性能和力学性能进行了模拟,并优化了束流热屏结构设计,增强其传热性能和结构稳定性.对于束流热屏外屏的内表面,采用减小铜涂层厚度的方式来降低运行过程中产生的洛伦兹力.相关理论模型计算结果表明:与厚度为100μm的铜涂层工况相比,当铜涂层的厚度在0到100μm之间变化时,厚度为75μm的铜涂层可以使束流热屏外屏的最大形变降低70.9%,同时使束流热屏的最高温度升高1.1%.对于束流热屏内屏,采用间隔布置支撑肋片的设计方案对束流热屏的结构进行加固处理,提高束流热屏整体的结构稳定性.计算结果表明:与未加支撑肋片的工况相比,当相邻两个支撑肋片之间的间隔为1个排气孔时,束流热屏内屏的最大形变可降低86.8%,同时使束流热屏的最高温度降低7.69%.研究成果为新一代高能粒子加速器真空系统中关键部件束流热屏的设计提供重要的理论参考.     

Electronic energy levels of nanorings with impurities and Aharonov–Bohm effects

By modeling impurities along a nanoring as general potential forms the Schrödinger equation for ballistic electrons is shown to separate in cylindrical coordinates. We find an analytical eigenvalue equation for N delta-function-barrier impurities in the presence of magnetic flux. Previous calculations of the electronic states of a one-dimensional (1D) and two-dimensional (2D) nanoring for only one or two impurities modeled by equal square barriers is explicitly extended to three and four different or equal impurities modeled as delta-barrier, square-barrier, or delta-well potential forms. This is shown to be generalizable to any number N. Effects on the energy spectra due to magnetic flux and different kinds and numbers of impurities are compared in 1D and 2D nanorings.     

Spin configurations in nanostructured magnetic rings: From DC transport to GHz spectroscopy

We report three different experiments performed on permalloy nanorings. They address either (a) the stray-field and (b) the magnetoresistance characteristics of an individual nanoring, or (c) the magnetization dynamics of a periodic array of identical rings. Interestingly, in all three properties covering the frequency range from DC to 20 GHz we observe irreversible switching and hysteretic behavior. Localized spin waves, which are excited by ferromagnetic resonance in different ring segments, are found to obey an intriguing magnetic field dispersion. We attribute this to the characteristic spin configurations in the nanorings, i.e., the onion and the vortex states, which are controlled by the external magnetic field.     

Physicochemical properties of ionic liquid mixtures containing choline chloride,chromium (III) chloride and water: effects of temperature and water content

The effects of water addition and temperature on some physicochemical properties of room temperature ionic liquids containing chromium chloride, choline chloride and water in the molar ratio of 1:2.5:x (where x = 6, 9, 12, 15 or 18) have been studied. The density, viscosity, surface tension and conductivity of the liquid mixtures were measured for the temperature range of 25 to 80 °C. Increasing both water content and temperature resulted in decreasing density, surface tension and viscosity and increasing electrical conductivity. The average void radii (hole sizes) for the liquid systems under study were calculated; they were in the range of 1.21 to 1.82 Å. The average hole size was stated to grow with increasing both temperature and water content in the mixture. The variation of the average void radii correlates with the change in viscosity and conductivity. The activation energies of viscous flow and conductivity diminishes with increasing water content in the liquid mixture. There is a strong linear correlation between conductivity and fluidity which indicates that the conductivity of the ionic liquid mixtures is generally controlled by the ionic mobility. A moderate viscosity and higher conductivity of the Cr(III)-containing ionic liquids with extra-water addition (at x > 9) make them suitable for the development of chromium electrodeposition processes.     

Incomplete similarity of a plane turbulent wall jet on smooth and transitionally rough surfaces

This study assesses the hypothesis of incomplete similarity for a plane turbulent wall jet on smooth and transitionally rough surfaces. Typically, a wall jet is considered to consist of two regions: an inner layer and an outer layer. The degree to which these two regions reach equilibrium with each other and interact to produce the property of self-similarity remains an open question. In this study, the analysis of the outer and inner regions indicates that each region is characterised by a half-width which exhibits its own distinct dependence on the streamwise distance x from the slot, and a single self-similar structure for both regions does not exist. More specifically, the inner and outer layers of the wall jet exhibit different scaling laws, which results in two self-similar mean velocity profiles, both of which retain a dependence on the slot height H. As such, incomplete similarity of the wall jet on smooth and transitionally rough surfaces is confirmed by this study. In addition, comparison of the experimental results for the transitionally rough surface with the smooth wall case indicates that the surface roughness modifies the development of the mean velocity profile in both the inner and outer regions, although the effect on the outer region is relatively small and close to the experimental uncertainty.     

The role of dipolar interactions for the magnetic properties of ferromagnetic nanoring

We investigate numerically the effects of the dipolar interactions on magnetic properties in small ferromagnetic nanorings using a Monte Carlo technique. Our simulated results show that the strength of dipolar interaction in the magnetic nanoring has an important influence on the magnetization reversal processes and further the coercivity and the remanence. As the dipolar interaction increases, the transition of magnetization reversal processes from the onion-rotation state to the vortex state can occur, which results in an increase in coercivity and a decrease in remanence. On the other hand, it is found that the coercivity and the remanence depend more strongly on the strength of dipolar coupling for the relatively small size nanoring than for the large size nanoring in width. This can be attributed to the stable vortex state without core in smaller width nanoring in contrast to the metastable vortex state with core in larger width nanoring, induced by strong dipolar interactions. Additionally, the temperature dependence of coercivity and remanence in magnetic nanoring is also studied at a fixed dipolar interaction.