Eventually positive solutions of odd order neutral differential equations

The odd order neutral differential equations are considered. New necessary and sufficient conditions, and comparison theorems of existence of eventually positive solutions are obtained. Nonexistence criteria of eventually positive solutions are also established.     

Experimental and theoretical investigations of absolute stereochemistry and chiroptical properties of enantiopure 2,2′-substituted 9,9′-bianthryls

The absolute stereochemistry of axially chiral 2,2′-X₂-9,9′-bianthryls (X=COOH, COOMe, and Cl) was determined by X-ray analysis of the (+)-quinidine salt of the diacid to be (M)-(−) or (P)-(+). The M isomers of these compounds showed specific rotations of −115, −123, and −32, respectively, in acetone. The circular dichroism (CD) as well as UV spectra of the two M isomers (X=COOMe and Cl) were investigated with the aid of theoretical calculations by the time-dependent DFT (TDDFT) method. The calculations reasonably reproduced the observed CD bands, and suggested a correlation between the signs of p or β′ bands and the absolute stereochemistry.     

高阶中立型微分方程的周期解

本文采用Ｆｏｕｒｉｅｒ级数理论,获得了任意阶常系数中立型微分方程周期解存在性和唯一性的充分必要条件     

氧化石墨烯作为共蒸镀掺杂材料在OLED中的应用

通过共蒸镀掺杂的方法,分别用氧化石墨烯和NPB掺杂作为空穴传输层以及氧化石墨烯和Alq3掺杂作为电子传输层和发光层,制备了两种不同的有机电致发光器件。器件性能测试结果表明:相对于未掺杂的参比器件,氧化石墨烯与NPB共蒸镀掺杂的器件性能降低,与Alq3共蒸镀掺杂的器件性能提高。其中,氧化石墨烯掺杂量为Alq3的10%时,器件发光亮度为掺杂前的1.2倍,电流效率为掺杂前的2倍。这一工作为进一步提高OLED性能提供了新的途径。     

碱性介质中CO对甲醇在PtAu(111)和Pt(111)表面氧化生成甲酸的影响的第一性原理研究

采用密度泛函理论计算研究了碱性介质中甲醇在清洁的PtAu(111)和Pt(111)表面、及有CO存在的PtAu(111)和Pt(111)表面的氧化。计算结果表明,在碱性介质中,预吸附的CO促进了甲醇在PtAu(111)和Pt(111)表面氧化的每一步反应,这与其在Au(111)表面的作用相似。究其原因,是由于CO的吸附增强了OH的稳定性和碱性,从而增强了OH夺取氢原子的能力。     

Density Functional Theoretical Studies on the Methanol Adsorption and Decomposition on Ru(0001) Surfaces

Periodic density functional theory(DFT) calculations are presented to describe the adsorption and decomposition of CH₃OH on Ru(0001) surfaces with different coverages, including p(3×2), p(2×2), and p(2×1) unit cells, corresponding to monolayer(ML) coverages of 1/6, 1/4, and 1/2, respectively. The geometries and energies of all species involved in methanol dissociation were analyzed, and the initial decomposition reactions of methanol and the subsequent dehydrogenations reactions of CH₃O and CH₂OH were all computed at 1/2, 1/4, and 1/6 ML coverage on the Ru(0001) surface. The results show that coverage exerts some effects on the stable adsorption of CH₃O, CH₂OH, and CH₃, that is, the lower the coverage, the stronger the adsorption. Coverage also exerts effects on the initial decomposition of methanol. C-H bond breakage is favored at 1/2 ML, whereas C-H and O-H bond cleavages are preferred at 1/4 and 1/6 ML on the Ru(0001) surface, respectively. At 1/4 ML coverage on the Ru(0001) surface, the overall reaction mechanism can be written as 9CH₃OH→3CH₃O+6CH₂OH+9H→6CH₂O+3CHOH+18H→7CHO+COH+CH+OH+26H→8CO+C+O+36H.     

Electronic transport properties of a diarylethene-based molecular switch with single-walled carbon nanotube electrodes: The effect of chirality

We have studied the electronic transport properties of an optical molecular switch based on the diarylethene molecule with two single-walled carbon nanotube (SWCNT) electrodes using first-principles transport calculations. It is shown that the closed form shows an overall higher conductance than the open form at low bias which is independent of the SWCNTs’ chirality. Meanwhile, the conductance of the molecular switch can be tuned by changing the chirality of the SWCNTs.     

抗菌医药左氧氟沙星在有机电致发光二极管中的应用

左氧氟沙星(LOFX)是一种知名的抗菌药物, 它的价格非常便宜, 且有成熟的合成和纯化技术. 本文中首次将LOFX作为一种蓝光发光材料和电子传输材料应用于有机电致发光器件(OLED)中. 通过热重分析、UVVis吸收光谱、发射光谱以及循环伏安曲线详细地表征了LOFX的热学及光物理特性. LOFX有高的分解温度,为327 ℃; HOMO、LUMO能级分别为-6.2 和-3.2 eV, 光学带隙为3.0 eV. 以LOFX作为客体材料, 掺杂在主体材料4,4'-二(9-咔唑)联苯(CBP)中制备了蓝光OLED, 该器件的电致发光(EL)发射峰位于452 nm, 最大亮度为2315 cd·m^-2. 进一步, 选择8-羟基喹啉铝(Alq₃)作为参考材料, 分别以LOFX和Alq₃作为电子传输材料制备了结构相同的单载流子器件和绿色磷光OLED. 在相同的电压下, 以LOFX作为电子传输材料的单载流子器件的电流密度比以Alq₃作为电子传输材料的单载流子器件更高. 同时, 以LOFX作为电子传输材料的绿色磷光OLED获得更高的器件效率. 从这些EL性能可以看出, LOFX同时也是一很好的电子传输材料.     

Combined radiolytic and catalytic oxidizing method to remove toluene in gas phase

We enhanced the decomposition and the removal of toluene in gas phase using a combined method that consists of electron beam (EB) irradiation and catalytic oxidation. The catalytic oxidation system comprises oxidizing particles of 0.1 wt% Pt or 0.1 wt% Pd deposited to supporting materials, which were also used as adsorbents. These adsorbents—supporting materials are Cordierite, Y-zeolite, and γ-alumina. We demonstrated that 100% removal of toluene can be achieved using approximately 9 kGy of dose level in the presence of Pt or Pd deposited to 12 wt%. The G (-toluene) values were determined to be 0.498 and 0.829 μmol/J in the absence and presence of these catalysts with adsorbents, respectively. We have also demonstrated that the presence of the oxidation-catalyst prevents the toluene from undergoing radiolytic polymerization.     

Doping effect on the third-order optical nonlinearities of C70

The substitute doping effect on the third-order optical nonlinearities, characterized by the second-order hyperpolarizabilities γ, of C₇₀ is studied by substituting one carbon atom of C₇₀ with a boron or nitrogen atom. It is found that the substitute doping increases the γ magnitude of C₇₀, which is important for photonic application.