A comparative MRD-CI study of the electronic spectrum of linear and cyclic C8 clusters

Multi-reference configuration interaction MRD-CI calculations are performed to compute the vertical electronic spectrum of linear and cyclic C₈⁺ clusters. The electronic spectrum of the linear C₈⁺ isomer is dominated by the transition computed at 5.45 eV. The first dipole-allowed transition of linear C₈⁺ () is calculated at 1.69 eV, whereas several transitions are calculated with medium oscillator strengths between 2.30 and 5.14 eV. For the cyclic C₈⁺ form we computed important transitions at 1.83 and 4.20 eV. In addition, the first dipole-allowed transition of cyclic isomer is computed at 0.77 eV (). This transition should help to identify the cyclic C₈⁺ species since there are no dipole-allowed transitions of the linear isomer in this energy region.     

Effect of high pressure on polymorphic phase transition and electronic structure of XAs (X=Al,Ga, In)

The structural and electronic properties of XAs (X = Al, Ga, In) under pressure have been investigated using ab-initio pseudo-potential approach within local density approximation in B3→B1→B2 phases. The values of phase transition pressures show reasonably good agreement with the experimental data and better than others. The B1→B2 phase transition in InAs is not seen. The volume collapse computed from equation of state (EOS) is found to be in good agreement with the experimental values. Under ambient conditions, the energy of B3 phase is lowest as compared to other phases, while at high pressures beyond B1→B2 phase transition, the energy of B2 phase is found to be lower than that of B1 phase showing correct stability of the phases. There is relatively smaller enthalpy associated with B3→B1 transition as compared to B3→B2 transition. The electronic structures have also been computed at different pressures. We have also reported the effect of pressure on energy gap and valence band width.     

菱形网格的行人疏散元胞自动机模型

利用改进的层次域元胞自动机模型,研究了正菱形网格空间中的行人疏散问题.这类网格可以避免行人贴近房间墙壁或障碍物,转移概率考虑了各种逃生受阻因素.数值仿真显示,出口处的行人分布与实验快照展示的行人分布基本相同,疏散时间和出口宽度呈线性关系,行人流率接近实验结果.     

Large-eddy simulation of decaying isotropic turbulence across a grid refinement interface using explicit filtering and reconstruction

This paper explores numerical errors that arise when large-eddy simulation (LES) is used with adaptive mesh refinement (AMR). LES and AMR combined can reduce the computational cost of turbulence simulations compared to direct numerical simulations, but are rarely used together due to complications that arise with the application of the turbulence closure model at different grid resolutions. Errors appear at grid refinement interfaces due to dependence of computed quantities on the LES filter width and insufficient smoothness of the solution at the grid scale. Here, explicit filtering and approximate reconstruction of the unfiltered velocity field are used to mitigate the effects of these errors in a simulation of decaying isotropic turbulence advected past a grid refinement interface. In particular, different explicit filter types and levels of reconstruction are tested. Explicit filtering with zero-level reconstruction is found to produce the best long-term convergence to a uniform grid solution with minimum perturbation at the interface. Higher levels of reconstruction yield better near-interface convergence. When explicit filtering is used, the explicit filter width transition is more important than the grid spacing transition in terms of solution convergence and interface perturbation. These results inform the use of LES on more complicated AMR grids.     

Analysis of magnetization transition in perpendicular magnetic recording for narrow transition width

In order to achieve high linear density recording, a narrow transition width or small transition parameter, a, is imperative. Reducing the grain size improves transition jitter and also reduces the transition width. The correlation between transition width and transition jitter was examined. The observed discrepancy from simple, analytical expressions introduces more realistic magnetization transitions with island magnetization reversals. It was found that island reversals increase the transition width, rather than the transition jitter, which must be suppressed to attain high linear density.     

Superconducting properties of long TiN wires

The low-temperature transport properties of titanium nitride wires with the width comparable with or much larger than the superconducting coherence length are studied experimentally. It is shown that the reduction of the width of wires does not affect the transport properties at the temperatures above the superconducting transition temperature and electron transport in this temperature range is determined by quantum contributions to the conductivity from weak localization and electron–electron interaction. It is established that the reduction of the width of wires does not change the superconducting transition temperature but completely suppresses the topological Berezinskii–Kosterlitz–Thouless transition. It is found that the threshold magnetic field increases with a decrease in the width of wires.     

柱面天线射频感性耦合等离子体放电模式特性的实验研究

利用Z-scan、电流、电压探头,通过测量等离子体吸收功率、天线电流、电压、等离子体直流悬浮电位等多种参数,研究了匹配网络、天线耦合强度、导电地面积、气压等多种因素对E,H放电模式特性及模式转化行为的影响.基于Γ型阻抗匹配网络中串联电容对射频电源输出功率的影响,提出了E—H放电模式转化的正负反馈区概念.研究发现：在相同的其他放电条件下,处于正反馈区时等离子体放电易于产生跳变型模式转化,而且模式跳变的临界天线电流、回滞宽度、跳变临界功率、跳变功率差等参数均随阻抗匹配网络参数产生明显变化;在负反馈区内,模式转化过程趋于连续.由于阻抗匹配网络的影响,E—H模式的跳变电流并不是总大于H—E模式的跳变电流.在不同导电地面积、阻抗匹配网络、气压下,模式转化过程中等离子体直流悬浮电位的变化呈现多样性. 关键词： 射频等离子体 感性耦合 容性耦合 模式转化     

Solid/liquid interfacial free energies in binary systems

The interfacial segregation and the free energy of segregation for solid/liquid interfaces between binary solutions are computed for the (111) boundary of face-centered-cubic crystals. A lattice-liquid interfacial model and pair-bonded regular solution model are employed in the treatment with an accommodation for liquid interfacial entropy. It is concluded that the zone of compositional transition across the interface is generally a few atomic layers in width and is moderately narrower for ideal solutions. The free energy of the segregated interface depends primarily upon the solid composition and the heats of fusion of the component atoms, the composition difference of the solutions, and the difference of the heats of mixing of the solutions. Master plots are presented for predicting the segregation and interfacial free energies in general binary systems.     

高温下CO分子的振转跃迁光谱

采用近似方法计算了CO分子的总配分函数;利用该分子的偶极矩函数和在Morse近似下的波函数,计算了分子的振转跃迁矩阵元及在常温和高温下的吸收系数。计算结果表明,在常温(296 K)和高温下(3 000 K),计算结果与HITRAN数据库和文献值符合的很好,表明对分子总配分函数和振转跃迁矩阵元的计算是可靠的。并首次计算了CO分子在更高温度(4 000和6 000 K)下的吸收系数。     

Intrinsic structure of hydrophobic surfaces: the oil-water interface

We investigate the water-oil interface using molecular dynamics simulations of realistic models of alkanes and water. The intrinsic density profiles are computed using a methodology that removes the smoothing effect of the capillary waves. We show that at 300 K the intrinsic width of the gap separating the oil and water phases spans little more than one water molecule diameter, and undergoes very weak short-ranged fluctuations, indicating that the water-oil interface is a rigid molecular structure at ambient temperature. Only near the drying transition (above 500 K for dodecane), the gap features uncoupled fluctuations of the oil and water surfaces, as expected in a typical drying structure. We find that the intrinsic structure of water next to the oil phase is remarkably similar to the bare water-vapor interface.     

Competition between surface energy and interphase energy in transition region and diameter-dependent orientation of silicon nanowires

A small sandwiched transition region between the Au catalysis droplet and silicon nanowires (SiNWs) is proposed to investigate the diameter-dependent orientation of SiNWs grown by the vapor-liquid-solid (VLS) mechanism. Atomic-scale calculation shows that for a given transition region width, there is always a critical diameter. Below the critical value, surface energy dominates and the 〈1 1 0〉 orientation is preferred, whereas at larger diameters, the interphase energy dominates and SiNWs grow along the 〈1 1 1〉 direction. The variability of the critical diameter is also included in our model by adjusting the transition region width. The theoretical results are in agreement with those from experiments.     

大涨落作用下损耗模式RF-SQUID磁通跃迁性质的研究

本文分析了大涨落作用下损耗模式RF-SQUID能够正常工作的条件,得到了此条件下磁通跃迁的几率密度并由此求出磁通跃迁平均值及其宽度。结果表明:大的热涨落使RF-SQUID环路有效临界电流明显下降,从而使跃迁点大大提前,跃迁宽度满足一个普适表达式。 关键词：     

氢化杂质和厚度效应对高斯势量子点中二能级体系量子跃迁的影响

在计及氢化杂质和厚度效应下,分别选取抛物线型限定势阱和高斯函数型限定势阱描写盘型量子点中电子的横向限定势和纵向限定势,采用Lee-Low-Pines-Pekar变分法推导出量子点中电子的基态和第一激发态能量本征值和本征函数,以此为基础,构造了一个二能级结构,并基于二能级体系理论,讨论了电子在磁场作用下的量子跃迁.结果表明,高斯函数型限定势比抛物线型限定势更能精准反映量子点中真实的限定势;量子点的厚度对电子的跃迁概率的影响不凡;电声耦合强度、介电常数比、磁场的回旋频率、高斯函数型限定势阱的阱深和阱宽等对电子基态与第一激发态声子平均数、能量以及量子跃迁的影响显著.     

激光金等离子体谱中3d-5f、3p-5s跃迁子阵计算

 激光等离子体M带0.346～0.372nm范围内精细结构谱,是金等离子体的类Co、类Ni、类Cu、类Zn离子的3d-5f、3p-5s跃迁子阵形成的。在自旋轨道劈裂阵模型下, 对平均波长在该范围内的各子阵的主要特征参数如平均波长、半高宽和总跃迁强度进行详细计算,得到与实验测量基本一致的结果,可用于等离子体的精确诊断。     

Edge states of graphene bilayer strip

The electronic structure of the zig-zag bilayer strip is analyzed. The electronic spectraof the bilayer strip is computed. The dependence of the edge state band flatness on thebilayer width is found. The density of states at the Fermi level is analytically computed.It is shown that it has the singularity which depends on the width of the bilayer strip.There is also asymmetry in the density of states below and above the Fermi energy.     

Donor binding energy and radiative life time of exciton in a strained InGaN/GaN quantum wire

Donor binding energies of positively and negatively charged impurities in a strained InGaN/GaN cylindrical quantum wire are investigated. The interband optical transition with and without the exciton is computed as a function of wire radius. The exciton oscillator strength and the exciton lifetime for radiative recombination as a function of wire radius have been computed.     

Optical Properties of Zinc-Blende InGaN/GaN Quantum Well Structures and Comparison with Experiment

Optical properties of zinc-blende InGaN/GaN Q W structures are investigated using the multiband effective-mass theory. The transition wavelength values at 300 K ranged from 440 to 570nm in the investigated range of the In composition and the well width. The theoretical wavelengths show reasonable agreement with the experimental results. The optical gain decreases with the increasing well width. This is mainly due to the reduction in the quasi-Fermi-level separation because the optical matrix element increases with the well width.     

Correlations for parameter— dependent random matrices

Correlations for parameter-dependent Gaussian random matrices, intermediate between symmetric and Hermitian and antisymmetric Hermitian and Hermitian, are calculated. The (dynamical) density-density correlation between eigenvalues at different values of the parameter is calculated for the symmetric to Hermitian transition and the scaledN→∞ limit is computed. For the antisymmetric Hermitian to Hermitian transition the equal-parametern-point distribution function is calculated and the scaled limit computed. A circular version of the antisymmetric Hermitian to Hermitian transition is formulated. In the thermodynamic limit the equal-parameter distribution function is shown to coincide with the scaled-limit expression of this distribution for the Gaussian antisymmetric Hermitian to Hermitian transition. Furthermore, the thermodynamic limit of the corresponding density-density correlation is computed. The results for the correlations are illustrated by comparison with empirical correlations calculated from numerical data obtained from computer-generated Gaussian random matrices.     

Oriented polymers: A transfer matrix calculation

Based on transfer matrix techniques and finite-size scaling, we study the oriented polymer (self-avoiding walk) with nearest neighbor interaction. In the repulsive regime, various critical exponents are computed and compared with exact values predicted recently. The polymer is also found to undergo a spiral transition for sufficiently strong attractive interaction. The fractal dimension of the polymer is computed in the repulsive and attractive regimes and at the spiral transition point. The later is found to be different from that at the collapse transition of the ordinary self-avoiding walk.