Density functional theory studies on the electronic and vibrational spectra of octaethylporphyrin diacid

The ground-state structure and electronic and vibrational spectra of octaethylporphyrin diacid (H4OEP2+) have been studied with the density functional theory. The geometrical parameters computed with B3LYP, PBE1PBE and mPW1PW91 functionals and 6-31G* basis sets are well consistent with the experimental values. Electronic absorption spectrum of H4OEP2+ has been studied with the time-dependent DFT method, and the calculated excitation energies and oscillator strengths are compared with the experimental results. The Raman and IR spectra of H4OEP2+ and the Raman spectrum of its N-deuterated analogue (D4OEP2+) were measured. The observed Raman and IR bands have been assigned based on the frequency calculations at the B3LYP/6-31G* level of theory.     

New organically templated copper(I) sulfites: the role of sulfite anion as both soft and hard ligand

Two new organically templated layered copper(I) sulfites, namely, {H2pip}{Cu3(CN)3(SO3)} (1) and {H2pip}{NaCu2(SO3)2Br(H2O)}.2H2O (2) (pip = piperazine), have been synthesized by hydrothermal reactions of copper(I) cyanide or copper(I) bromide with NaHSO3 and piperazine. Both compounds exhibit a layered structure. The 2D layer of {Cu3(CN)3(SO3)}2- in 1 is composed of 1D chains of copper(I) cyanide interconnected by sulfite anions via both Cu-S and Cu-O bonds, whereas the 2D layer of {NaCu2(SO3)2Br}2- in 2 is formed by 1D chains of copper(I) bromide and 1D sodium(I) aqua chains that are interconnected by sulfite anions via Na-O, Cu-S, and Cu-O bonds. Chemical bonding in 1 and 2 has been also investigated by theoretical calculations based on DFT methods.     

Gels from mixed ligand silver(I) carboxylates: a promising approach for gel formation utilizing surface modifications

Mixtures of Ag(hexanoate) and Ag(palmitate) give thermoreversible gels at very low concentration in toluene. The framework of the gel is composed of the branched nanosized fibers, contrary to the microsized wire precipitates of silver(I) carboxylates. The randomness of mixed-ligand silver(I) carboxylate polymeric chains hinders the crystallization process, resulting in very thin fibrils. This may be a new approach to design and control the properties of materials, which do not have properties involving gels or nanostructures in a conventional process.     

High energy heavy ion tracks in bubble detectors

Bubble detectors which are commonly used as neutron detectors have been demonstrated through this study to be good detectors for registration of high energy heavy ion tracks. Large size bubble detectors made in China Institute of Atomic Energy were irradiated to heavy ions Ar and C up to 650 MeV/u and 400 MeV/u, respectively. Very clear features of stringy tracks of high energy heavy ions and their fragmentations are manifested and distinguishable. A single track created by a specific high energy heavy ion is composed of a line of bubbles, which is visible by naked eyes and retained for months wihhout reduction in size. The creation of heavy ion tracks in bubble detectors is governed by a threshold whose essence is approximately a critical value of energy loss rate (dE/dX)_c similar to that of etch track detectors. Ranges of heavy ions in bubble detectors are apparent and predictable by existing formulas. Identification of high energy heavy ions and the applications to heavy ion physics, cosmic rays, exotic particles and cancer therapy monitoring are obviously promising. The experimental and theoretical aspects of high energy heavy ion tracks in bubble detectors as well as the expectable applications are presented and discussed.     

Dimethoxycarbonyl Groups Surrounding a Symmetric Diaminobistetrazole Ring: Exploring New Green Energetic Materials

A novel oxygen‐containing dimethoxycarbonyl diaminobistetrazole ( 1 ) was synthesized via a facile strategy. The sodium salt ( 2 ) based on this ligand was prepared and these two compounds were fully characterized by using elemental analysis, IR and mass spectrometry and single‐crystal X‐ray diffraction. Their density, heats of formation, thermal stability and sensitivity, as well as the energetic properties from EXPLO5 code were investigated. These newly synthesized compounds possess high positive heats of formation and detonation heats. Compound 1 exhibits good detonation performance and acceptable stability, and might be a potential eco‐friendly alternative of lead azide. The present study contributes to the development of tetrazole derivatives as new energetic materials.     

Contact-pair neighborhood theorem for submanifolds in symplectic pairs

Let M be a 2n-dimensional smooth manifold associated with the structure of symplectic pair which is a pair of closed 2-forms of constant ranks with complementary kernel foliations. Let Q⊂Mbe a codimension 2 compact submanifold. We show some sufficient and necessary conditions on the existence of the structure of contact pair (α,β) on Q,which is a pair of 1-forms of constant classes whose characteristic foliations are transverse and complementary such that α and β restrict to contact forms on the leaves of the characteristic foliations of βand α,respectively. This is a generalization of the neighborhood theorem for contact-type hypersurfaces in symplectic topology.     

多极化MIMO信道特性与天线设计*

多极化MIMO技术在高频谱效率和紧凑型MIMO通信系统中具有较大的应用潜力,其信道特性与天线辐射特性和环境散射特性以及它们之间的相互作用密切相关,目前紧凑型、低耦合的多极化MIMO天线设计仍存在很大挑战。本文简要介绍和总结了多极化MIMO信道建模理论、多极化天线实现方式和信道特性测量实验等,并指出存在的一些问题和未来的研究方向。     

有效质量差异和电场对GaN/AlxGa1-xN球形量子点电子结构的影响

用平面波展开法对GaN/Al_xGa_1-xN球形量子点中类氢杂质态能级随量子点半径、Al组分以及结合能随Al组分的变化规律进行了详细讨论.计算了量子点内外有效质量差异对杂质态能级和结合能的修正,结果表明对于Al组分较高的GaN/Al_xGa_1-xN球形量子点,电子有效质量差异对杂质能级和结合能的修正不能忽略.考虑电子有效质量差异后,进一步具体计算了杂质结合能随量子点半 关键词： 球形量子点 平面波展开法 有效质量     

燃煤飞灰物理化学特性及其润湿机理研究

以小龙潭电厂燃煤飞灰及其不同粒径范围的分级灰为对象,采用X射线荧光光谱、X射线衍射、离子色谱、Zeta电位、扫描电镜等实验方法研究了飞灰的物理化学特征.同时采用沉降实验、表面张力实验研究了三种不同润湿剂对飞灰的润湿性能.研究发现,溶液对飞灰的润湿能力不仅取决于其气液界面张力,还与飞灰的组成、表面电位以及形貌特征密切相关.亲水性物质含量的增加,颗粒表面电荷与润湿剂分子间的静电吸引,颗粒表面的棱角孔隙等均可以促进其润湿;温度越高飞灰润湿性能越好,且温度对飞灰润湿过程影响较大,温度较高(60℃)时润湿剂种类及浓度对飞灰润湿过程的影响不明显.