Micro‐Raman study of exfoliated Bi2Sr2CaCu2O8+δ single crystals with different thicknesses

Exfoliated Bi₂Sr₂CaCu₂O_8+δ (Bi‐2212) single crystals were prepared by micromechanical cleavage of bulk Bi‐2212 single crystals on SiO₂/Si substrates. Room temperature micro‐Raman spectra were collected using a 532‐nm laser source. The evolutions of the spectra of A_1g (Bi), A_1g (Sr), and A_1g (O_Bi) Raman modes with different thicknesses of the samples were studied. The refractive index of Bi‐2212 single crystal was obtained by studying the intensity evolutions based on the interference effect. The observed wavenumber shifts of the A_1g (Bi), A_1g (Sr), and A_1g (O_Bi) modes were analyzed. Copyright © 2011 John Wiley & Sons, Ltd.     

Effects of oxygen-containing defect complex on the electronic structures and transport properties of single-walled carbon nanotubes

The electronic structures and transport properties of (10,0)$(10,0)$ single-walled carbon nanotube ((10,0)$(10,0)$ (SWNT)) with oxygen-containing defect complex are investigated using density functional theory in combination with nonequilibrium Green?s function method. The complex delocalizes the local states of (10,0)$(10,0)$ SWNT induced by mono- and di-vacancy but strengthens the localization of the states induced by the Stone–Wales defect. As a result, the complex partially restores the transport properties of (10,0)$(10,0)$ SWNT with vacancies, but reduces the transmission of (10,0)$(10,0)$ SWNT with Stone–Wales defect. However, the oxygen-containing defect complex only slightly influences the transmission gap and threshold voltage of the system.     

Conservation laws for some compacton equations using the multiplier approach

This paper is an application of the variational derivative method to the derivation of the conservation laws for partial differential equations. The conservation laws for (1+1) dimensional compacton k(2,2) and compacton k(3,3) equations are studied via multiplier approach. Also the conservation laws for (2+1) dimensional compacton Zk(2,2) equation are established by first computing the multipliers.     

ZIF-8材料中CH4/H2吸附与扩散的分子模拟

采用平衡分子动力学和巨正则系综蒙特卡洛模拟方法对多孔沸石咪唑酯骨架材料(ZIF-8)中CH4和H2分子的吸附与扩散特性进行了比较研究.结果表明,采用柔性力场能够很好地复制ZIF-8在不同压力或温度条件下的晶体结构,也能准确地计算不同温度下CH4和H2分子在ZIF-8中的扩散系数,特别是高温下CH4分子因能够摆脱ZIF-8骨架笼口的空间限制而使其扩散系数出现大幅提升.同时,该力场也能粗略地模拟CH4和H2分子在ZIF-8中的等温吸附曲线,通过自编程序得到吸附和扩散平衡时CH4和H2分子在ZIF-8单元晶胞内的几率密度分布数据,并利用VMD软件可视化.结果显示CH4和H2分子在ZIF-8中的优先吸附位置均在大孔中心靠近咪唑环的区域,但CH4分子的优先吸附位置有两个不同层次,而H2分子的优先吸附位置只有一个层次,说明CH4和H2分子在ZIF-8中存在着不同的吸附机理.     

8-羟基喹啉席夫碱衍生物及其金属配合物的合成及荧光性质研究

设计合成了三种新的8-羟基喹啉席夫碱衍生物4-(8-羟基喹啉-5-亚胺甲基)-7-甲氧基苯并吡喃-2-酮(3a),4-(8-羟基喹啉-5-亚胺甲基)-7-己氧基苯并吡喃-2-酮(3b)和4-(8-羟基喹啉-5-亚胺甲基)-7-十八烷氧基苯并吡喃-2-酮(3c)及其铝、锌配合物,产物结构经1H(13C)NMR,MS,HRMS,IR和元素分析表征,研究了它们的荧光发光性能.     

LiAl5O8高压相变研究

 运用金刚石压砧同步辐射X射线衍射,对尖晶石结构的LiAl₅O₈进行了高压原位研究。实验发现：在高压下,一组LiAl₅O₈的新相衍射峰出现,随着压力的增加,其新相衍射峰逐渐增强,当压力增加到45.0 GPa时,LiAl₅O₈的低压相衍射峰全部消失,而形成了一组高压新相衍射峰。采用指标化程序对衍射数据进行处理和分析,确定这一高压新相为正交晶系结构,其晶胞参数为a=0.995 9 nm,b=0.644 7 nm,c=0.333 4 nm ,空间群为Pmm2。     

Xe8+离子双电子复合速率系数的理论研究

利用基于全相对论组态相互作用理论的FAC程序包, 详细研究了温度在0.1~1650 eV范围内Xe8+离子的双电子复合(DR)过程。 通过比较4s, 4p和4d壳层电子激发的双电子复合速率系数, 发现温度在10 eV以上时, 内壳层4p电子激发的双电子复合速率数对总双电子复合速率系数有很重要的贡献, 而4s电子激发对总双电子复合速率数贡献小于7.5%。 给出了△n=0, 1和2 三类芯激发对总双电子复合速率系数的贡献以及自由电子俘获到不同主量子数的双电子复合速率系数, 发现△n=2的芯激发和n′＞15的DR速率系数对总DR速率系数的贡献也很重要。 进一步给出了△n=0, 1和2 三类芯激发和总DR速率系数的拟合参数, 拟合结果和计算值符合, 偏差小于1%。 通过对双电子复合、 辐射复合以及三体复合速率系数的比较得知, 在温度高于1 eV时, DR过程是Xe8+离子的主要复合过程。Based on the fully relativistic configuration interaction method, theoretical calculations are carried out for the dielectronic recombination (DR) rate coefficients of Xe8+ ions in the temperature region from 0.1 to 1 650 eV. The comparison of the DR rate coefficients from 4s, 4p and 4d subshell excitations shows that 4d subshell excitation dominates in the whole temperature region. The contribution from 4p subshell excitation is very important at temperature above 10 eV and the contributions from 4s subshell excitation is lower than 7.5% in the whole temperature region. Similarly, the comparison of the DR rate coefficients through △n=0, 1 and 2 core excitation shows that the contribution from △n=2 core excitation can not be neglected, the contributions from n′＞15 can also not be neglected. The DR rate coefficients of △n=0, 1 and 2 core excitation and the total DR rate coefficients are fitted with some parameters, which are in good agreement with theoretical calculations values (within 1% difference). The total DR rate coefficients are greater than radiative recombination (RR) and three body recombination (TBR) rate coefficients at temperature above 1 eV. Therefore, the DR process can strongly influence the ionization balance of laser produced xenon plasmas.     

Photoinduced decarboxylation of 9‐oxo‐6,9‐dihydro[1,2,5]selenadiazolo[3,4‐f]quinoline‐8‐carboxylic acid

Photoinduced reactions of 9‐oxo‐6,9‐dihydro[1,2,5]selenadiazolo[3,4‐f]quinoline‐8‐carboxylic acid (SeQCA) were investigated in alkaline media (aqueous NaOH solutions) by electron paramagnetic resonance (EPR) spectroscopy, following the in situ formation of paramagnetic species. According to UV–Vis and nuclear magnetic resonance investigations, protonation (pH ≈ 11) and deprotonation (pH ≈ 13) of the imino hydrogen of the 4‐pyridone moiety has to be considered, reflected also in the different EPR spectra observed upon irradiation. Photoinduced generation of radicals was found only for carboxylate substituted SeQCA; other studied selenadiazoloquinolone derivatives, together with those substituted at the C(8) position (R = H, COOCH₂CH₃, COOCH₃, COCH₃ or CN), did not generate paramagnetic species during exposure. Consequently, photodecarboxylation was suggested as the decisive step, accompanied by the decomposition of the selenadiazole ring, resulting in the formation of ortho‐hydroxylate anions. EPR parameters elucidated from experimental EPR spectra obtained at pH ≈ 11 and pH ≈ 13 indicate the formation of oxygen‐centered radicals at the decarboxylated 4‐pyridone ring. EPR spin trapping experiments with nitromethane confirmed a very effective photoinduced electron transfer from all the selenadiazoloquinolones investigated. Copyright © 2011 John Wiley & Sons, Ltd.