First-principles study on the electronic structure and optical properties of T12Cd2（SO4）3 and Rb2Cd2（SO4）3

With the help of ab initio full-potential linearized augmented plane wave （FPLAPW） method, calculating the electronic structure and linear optical properties is carried out for XCd2（SO4）3 （X =Tl, Rb）. The results show that Tl2Cd2（SO4）3 （TlCdS） has a larger band gap than Rb2Cd2（SO4）3 （RbCdS） and the energy bands for RbCdS are more dispersive than those of TlCdS. From their partial densities of states （PDOS）, we have observed that the hybridization between S ionic 2p and O atomic 2p orbitals forms SO4 ionic groups. The remarkable difference between RbCdS and TlCdS is, however, the degree of hybridization between cation （Tl and Rb） and its surrounding oxygen atoms. In the view of quantum chemistry, the strong p-d hybridization indicates the existence of their cation ionic bonds （Cd-O, Rb-O, and Tl-O）. The calculations of TlCdS and RbCdS show their optical properties to be less anisotropic. Their anisotropies in the optical properties mainly occur in a low photon energy region of 5-16 eV.     

在两个耦合的量子点和腔QED系统中的双模激子的压缩性质(英文)

本文研究了在两个耦合的量子点和腔QED系统中的双模激子的压缩性质.讨论了不同的初始光场对双模激子的正常压缩与和压缩的影响.计算表明,当初始态光场制备在相干态时,双模激子既不存在正常压缩,也不存在和压缩,这说明双模激子振辐的两个正交分量具有相同的量子涨落;然而,当初始腔场处于压缩真空态时,无论是正常压缩还是和压缩,双模激子振辐的两个正交分量总有一个存在压缩.这意味着量子噪声能被有效的得到抑制.此外,两种情形下的最大压缩都由初始腔场的压缩因子r决定.经过比较,我们还发现双模激子的正常压缩比和压缩大.     

F·伦敦:和"能量子"同年降生的低温物理学家

拟就弗里茨·伦敦这位为人知之甚少但颇具特色的低温物理学家的生平和业绩，作一简要的介绍．     

煤粉再燃对600 MW锅炉NOx排放的影响

在国内某台燃用褐煤的600 MW机组锅炉上进行了煤粉再燃技术示范并进行了工业试验.机组在600 MW负荷下运行时,NOx排放可控制在274 mg/m3(烟气中氧量折算到6%,下同)的水平,比改造前下降了65.36%,同时燃烧效率没有降低.进行了常规通风、空气分级和煤粉再燃三个工况下的试验,结果表明,煤粉再燃对NOx的控制效果最好,其次为空气分级.再燃煤粉比例对NOx排放也有明显的影响,在试验条件下,随着再燃燃料比例的增加,NOx排放呈降低趋势.     

氟诺喹酮类药物分子抗肺炎克雷伯氏菌的结构活性关系研究

利用主成分分析和分层聚类分析方法研究了具有抗肺炎克雷伯氏菌的氟诺喹酮类药物分子的结构活性关系．主成分分析方法表明变量ELUMO、ΔEHL、μ、Q3、Q5、QA、lgP、MP、MR能够有效地对抗肺炎克雷伯氏菌的氟诺喹酮类药物进行分类．分层聚类方法和主成分分析方法的结果一致．这表明两种方法都能够对新的具有抗肺炎克雷伯氏菌的氟诺喹酮类药物的分类提供一个可信的规律．利用主成分分析法和分层聚类分析法对其他4个氟诺喹酮类药物分子进行分析，结果都表明有三个药物分子具有较强的抗肺炎克雷伯氏菌活性，此结果和临床结果相吻合．     

Electronic Structure and Optical Properties of Semiconducting Orthorhombic BaSi2

Full potential linearized augmented plane wave （FPLAPW） method calculations are carried out for semiconducting orthorhombic BaSi2. The optical properties and the origin of the different optical transitions are investigated. Our calculated band gap of 1.0918eV is indirect, which is in good agreement with the experimental result. The bonds between Ba and Si are considered to be electrovalent bond. The anlsotropy in the imaginary part ε2（w） and real part εl（w） of the optical dielectric tensor are analysed. The contributions of various transition peaks are explained from the imagnary part of the dielectric function.     

微波处理对模型焦脱除NO特性的影响

运用自制的微波电加热反应系统,进行了不同微波功率、温度和试验方式对模型焦脱除NO反应性能的影响研究。结果表明:一定程度的微波改性可以促进模型焦吸收NO;NO还原率随微波功率的增大先增大后减小;常温下改性时间为90s时,存在最佳改性功率480 W,该功率改性的模型焦NO还原率最高;常温下改性模型焦的NO还原率普遍高于同功率下的800℃改性模型焦的NO还原率.对部分模型焦进行压汞分析和XPS分析,结果表明,微波处理改变了模型焦的孔隙结构和表面官能团,比表面积和孔容积的增大以及表面含氧官能团的减少有利于NO的吸收。微波热效应和非热效应共同作用影响模型焦还原NO过程。恒温800℃下间歇施加微波方式的NO还原提高率远低于程序升温式。     

锂离子电池负极材料Li4Ti5O12

Li4Ti5O12具有充放电循环性能好、电压平台平稳、安全性高、价格低、环境友好、易于制备等优点,在锂离子电池负极材料中得到广泛研究.本文基于国内外近期的研究进展,综述了制备Li4Ti5O12的方法,着重介绍了固相、溶胶一凝胶、熔盐、燃烧、喷雾、水/溶剂热等几种主要的合成方法,并针对Li4Ti5O12电导率低的缺点,详...     

木质素类吸附剂的研究进展

木质素是植物的主要成分之一,由苯基丙烷单元随机聚合而成,在木质素结构中有很多活性功能基团.取代的苯基丙烷单元聚合后与纤维素和半纤维素-起构成植物的主要骨架.本文对近年来木质素类吸附剂,主要是基于木质素的活性炭和离子交换树脂的制备和应用做一综述,并对木质素类吸附剂的今后的研究发展做了简要的分析.     

A New One-dimensional Dicyanamide Bridged Zinc(II) Complex Containing Nitronyl Nitroxide Radicals:Synthesis,Crystal Structure and Magnetic Properties

A new one-dimensional dicyanamide bridged zinc(II) complex containing nitronyl nitroxide radicals Zn(NO3)(NIT-1'-MeBzIm)(dca)n·(H2O)n(NIT-1'-MeBzIm = 2-{2'-(l'-me-thyl)benzimidazolyl}-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide, dca = dicyanamide anion) has been prepared and structurally characterized by single-crystal X-ray diffraction.The complex crystallizes in triclinic, space group P1, with a = 7.428(3), b = 9.839(3), c = 16.708(6), α = 93.270(4), β = 101.642(4), γ = 100.632(4)°, C17.5H21N8O5.5Zn, Mr = 496.79, V = 1169.7(7) 3, Dc = 1.411 g/cm3, μ(MoKα) = 1.096 mm-1, Z = 2, F(000) = 512, R = 0.0583 and wR = 0.1663 for 4295 observed reflections with I > 2σ(I).X-ray analysis reveals that the zinc(II) ion is six-coordinated with a distorted octahedral geometry.These units develop as 1D species where dicyanamide ligands bridge zinc(II) ions.In addition, molecules are linked by π-π piling interactions to form 1-D double-chains.Magnetic investigation indicates that the weak intramolecular interactions are antiferromagnetic with J =-0.27 cm?1, where the spin Hamitonian is defined as H =-2∑i,jJi,jSiS within the complex.