Synthesis,Crystal Structure and Theoretical Calculation of [2-（2,6-Dioxacyclohexyl）-5-methoxylphenols]2

The title compound [2-（2,6-dioxacyclohexyl）-5-methoxylphenols]2 was synthesized by the reaction of 2-hydroxyl-3-methoxylbenzaldehyde and 1,3-propanediol in the presence of DMF-DMS adduct and characterized by IR spectrum, UV-Vis spectrum and X-ray crystallography. The title compound belongs to monoclinic, space group P21 with a = 9.8967（10）, b = 8.2240（9）, c = 13.3654（14） A^°, β= 90.016（2）°, C11H14O4, Mr = 210.22, V = 1087.8（2）A^°3, Z = 4, Dc = 1.284 Mg/m^3, F（000） = 448,μ = 0.098 mm^-1, the final R = 0.0300 and wR = 0.0761 for 2070 observed reflections with I 〉 2σ（I）. The molecules are connected via intermolecular O-H…O hydrogen bonds into a 2D network structure. Moreover, theoretical investigations of the title compound with HF/6-31G（d） method were performed, and its stability, frontier molecular orbital composition and Mulliken charge distribution were also discussed. The compound is a bis-molecule. The two molecules stay together and could not be separated. Two crystallographically independent molecules exist in an asymmetric unit. The bond lengths and bond angles of the two molecules are slightly different with each other.     

Complete Band-Gap in Two-Dimensional Quasiperiod Photonic Crystals with Hollow Cylinders

The transmission properties of quasiperiodic photonic crystals (QPCs) based on the random square-triangle tiling system are investigated by the multiple scattering method. The hollow cylinders are introduced in our calculation. It is found that QPCs with hollow cylinders also possess a complete band gap common to s- and p-polarized waves when the inner radius of hollow cylinders is larger than a certain value. The QPCs possessing the complete band gap can be applied to the fields of light emitting, wave-guides, optical filters, high-Q resonators and antennas.     

二维平板光子晶体直波导的制备和光传输特性的测量

利用聚焦离子束刻蚀的方法在SOI(silicon on insulator)基片上制备了W3型二维光子晶体直波导.观察并测量了近红外激光通过光子晶体波导的散射图形和透过谱.实验结果说明，激光在有引入引出脊形波导的光子晶体直波导中具有很好的传输特性. 关键词： 光子晶体波导 光子带隙 脊型波导     

V型三能级原子与非经典光场作用中光场特性的变化

研究了V型三能级原子BEC与双模压缩光场相互作用系统中,忽略原子间相互作用和考虑原子间相互作用时光场的正交压缩和光子数压缩。结果表明,光场的正交压缩依赖于压缩参数,而光子数压缩与压缩参数、光场信号强度有关,在一定条件下,两种压缩可同时存在。原子间相互作用影响两种压缩的涨落随时间变化的周期,以及正交分量涨落随时间变化的幅度,而对光子数压缩涨落随时间变化的幅度几乎无影响。     

Negative Refraction and Near-Field Imaging of an Elliptical-Rod Photonic Crystal Slab in the Second Band

Negative refraction and imaging properties of the electromagnetic wave through a two-dimensional photonic crystal （PC） slab, which consists of a square lattice of elliptical dielectric rods immersed in the air background, is studied by the plane-wave expansion method and the finite-difference time-domain method. A point source placed in the vicinity of the PC slab can form a good-quality image spot through the PC slab for the incident frequencies within the second photonic band. The calculated result also shows that negative refraction occurs in this kind of PC slab.     

Transmission Properties of W3 Y-Branch Filters in Two-Dimensional Photonic Crystal Slabs

A highly efficient W3 Y-branch filter in a two-dimensional photonic crystal slab with triangular lattice of air holes is designed and fabricated, and its transmission properties are measured. By accurately adjusting the size of the resonant cavities, the minimum wavelength spacing of 7 nm between two channels is realized. The corresponding resonant wavelengths of the two cavities agree well with the calculated ones. This implies that this kind of fiIter may be promising in integrated wavelength division multiplexing system.     

CuS纳米粒子在太赫兹波段的光电性质研究

关键词： 太赫兹 CuS纳米粒子 Lorentz理论 Drude-Smith模型     

Effect of the defect on the focusing in a two-dimensional photonic-crystal-based flat lens

We have investigated in detail the influence of defect on the focusing of electromagnetic waves in a two-dimensional photonic-crystal flat lens by using the finite-difference time-domain method. The result shows that many focusings can be observed at the symmetrical positions when a defect is introduced into the lens. Furthermore, the wave-guides in the lens can confine the transmission wave effectively and improve the quality of the focusing.     

基于密度泛函理论的对二甲苯分子电子光谱的外场效应研究

对二甲苯（PX）是化工领域一种非常重要的原料,被广泛地用于香料、医药、油墨和农药等的生产,因此研究PX分子的电子光谱和外场效应,对于它的检测和降解具有十分重要的意义。为研究外电场作用下,PX分子的紫外-可见（UV-Vis）光谱的变化,采用密度泛函理论（density functional theory,DFT）B3LYP方法在6-311++G(d, p)基组水平上,优化了不同外电场（0～0.025 a.u.,0～1.285 6×1010 V·m-1）作用下PX分子的基态几何构型,在此基础上利用含时密度泛函理论（TDDFT）计算了PX分子的UV-Vis吸收光谱,最后对PX分子紫外吸收峰和摩尔吸收系数受外电场作用的的影响规律进行了研究。结果表明：有波长为189 nm、摩尔吸收系数为35 580 L·mol-1·cm-1的强吸收峰,处于E₁带,它是环状共轭的三个乙烯键的苯型体系中的π→π*电子跃迁产生的;与苯分子相比,吸收峰出现11 nm的红移：由于两个甲基和苯环形成p-π共轭,苯环的大π键变弱,故PX分子的紫外吸收峰出现红移;当增加了外电场后,最低未占据轨道(LUMO)向外电场的反方向偏移,导致苯环上的电子密度减小,大π键变弱,π→π*跃迁需要的能量降低,电子跃迁产生的波长增大,吸收峰出现显著红移,当外电场增大到0.020 a.u.时,红移已经非常明显;外电场的引入,导致苯环上的电子密度减小,大π键变弱,π→π*跃迁的电子数减少,摩尔吸收系数降低,随着外电场的增强,摩尔吸收系数降低明显,尤其在外电场增强到0.020a.u.后,摩尔吸收系数降低非常显著。这些工作为PX的检测和降解方法研究提供了一定的理论依据,也对其他有机污染物的检测方法和降解机理的研究有启示作用。