A new structural model for the SiC(0 0 0 1)(3 × 3) surface derived from first principles studies

A new structural model with fluctuant Si-trimers and missing Si-adatom is proposed for Si-terminated 6H-SiC(0 0 0 1)(3 × 3) reconstruction. The atomic and electronic structures of the model are studied using first principles pseudopotential density-functional approach. The calculated surface electronic density of states coincides quantitatively with the experimental results of photoemission and electron energy loss spectroscopy. Based on the calculations, the Patterson map and scanning tunneling microscopic (STM) images simulated for the new model agree more satisfactorily with the experimental X-ray diffraction and STM observations than that for previously proposed models. The calculations of formation energies suggest that the new structure would be formed under the environment of dilute Si vapor around the surface in the preparation process.     

Some first passage time problems for shot noise processes

It has recently been shown that the first passage time problem for a certain class of one-dimensional processes that includes shot noise can be formulated in terms of a set of integral equations. These are found by exact enumeration of all possible trajectories. We show that the equations can be found by more direct means for processes described by the evolution equation , wheren(t) is time-localized shot noise.     

烟草中Fe,Co一阶导数分光光度法同时测定的研究

本文研究了在ｐＨ４．０时，ｍｅｓｏ－四（４－磺酸基苯基）卟啉与铁、钴同时络合显色的反应条件以及一阶导数光谱行为。此体系一阶导数的灵敏度比零阶导数灵敏度高。Ｆｅ￣（３＋）～０．１８μｇ／ｍＬ、Ｃｏ￣（２＋）０～０．２４μｇ／ｍｌ，范围内符合比耳定律；检测限为：Ｆｅ￣（３＋）＝０．４８ｎｇ／ｍＬ，Ｃｏ￣（２＋）＝０．２ｎｇ／ｍＬ。回收率为：Ｆｅ９８．５％～１００．８％，Ｃｏ９９．２％～１０１．３％。此方法用于烟草中痕量Ｆｅ、Ｃｏ测定，与ＡＡＳ值相比较，结果令人满意。     

Biomimetic synthesis of the dinaphthofuranquinone violet-quinone, utilizing oxidative dimerization with the ZrO2/O2 system

The first total and biomimetic synthesis of violet-quinone (1), which has a dinaphthofuranquinone (DNFQ) framework, is described. This synthesis features the oxidative dimerization of 1-naphthol 4 and the construction of the DNFQ framework by photochemical ring closure of 2,2′-binaphthoquinone 7 as a key intermediate. Compound 7 was prepared by the novel oxidative dimerization of 4 with a semiconductor (such as ZrO₂) in the presence of dioxygen, followed by oxidation of the resulting 2,2′-binaphthyl-1,1′-quinone 6 with HNO₃.     

Simultaneous spectrophotometric determination of three food dyes by using the first derivative of ratio spectra

Ternary mixtures of colorants E-123 (Amaranth), E-124 (Ponceau 4R) and E-120 (Carminic acid) are resolved by using the first derivative ratio spectrum-zero crossing method without the need for any separation step. Calibration graphs were linear up to 64 mg l⁻¹ of carminic acid, 32 mg l⁻¹ of Amaranth and 32 mg l⁻¹ of Ponceau 4R. The method was applied to different commercial food products and results concordant with high performance liquid chromatography were obtained.     

The first normal stress difference and viscosity in shear of liquid crystalline solutions of hydroxypropylcellulose: new experimental data and theory

The constitutive equations for liquid crystalline polymers recently proposed by one of us [1] are applied here to interpret the behaviour of the shear viscosity η and the first normal stress difference N₁() measured for liquid crystalline (LC) solutions of hydroxypropylcellulose in acetic acid. N₁( ) is observed to change from positive to negative and again to positive, as the shear rate increases, at lower concentrations, in the LC phase. The -values at which N₁ changes sign depend on the molecular mass (degree of polymerization) and on the concentration. η shows a small Newtonian plateau at low shear rates and a strong shear-thinning at higher values of . The rate of decrease of η in this region shows an “hesitation” similar to one previously observed in LC solutions of poly-γ-benzyl-L-glutamate PBLG. All these observations can be rationalized within the frame-work of Martins' theory. The expressions for N₁() and η derived from this theory fit very well (quantitatively) to the experimental data and some fundamental viscoelastic parameters of the system under study are thereby obtained for the first time.     

Nonlinear optical properties, synthesis, structures and spectroscopic studies of N-(4-nitrobenzylidene)-o-fluoroamine and N-(3-nitrobenzylidene)-p-fluoroamine

N-(4-nitrobenzylidene)-o-fluoroamine (1) and N-(3-nitrobenzylidene)-p-fluoroamine (2) have been synthesized. The crystal structures of both compounds have been defined by X-ray diffraction analysis, and characterized by FT-IR and UV-visible instrumental methods. The recorded spectrum by UV-visible spectroscopy for the investigated compounds show good transparency in the visible region, and have solvatochromic behavior in the UV region, implying nonzero microscopic first hyperpolarizability. We also report ab initio quantum chemical calculations of the electric dipole moments (mu) and the first hyperpolarizabilities (beta) of the studied compounds. Our results suggest that the investigated ligands might have microscopic nonlinear optical (NLO) behavior with nonzero values.     

Collision-induced first overtone band of D2 in binary mixtures D2-X where X is Ar, Kr, and Xe

Enhancement spectra of the collision-induced absorption in the first overtone region 5500-6750 cm⁻¹ of D₂ in the D₂-Ar, D₂-Kr, and D₂-Xe binary mixtures were studied at 298 K for base densities of D₂ in the range 55-251 amagat and for partial densities of Ar, Kr, and Xe in the range 46-384 amagat. The observed spectra consist of the following quadrupolar transitions: O₂(3), O₂(2), Q₂ (J), J = 1-5 and S₂ (J), J = 0-5 of D₂. Binary and ternary absorption coefficients were determined from the integrated absorption coefficients of the band. Profile analyses of the spectra were carried out using the Birnbaum-Cohen (BC) lineshape function and characteristic lineshape parameters were determined from the analyses.     

Stability interval for explicit difference schemes for multi-dimensional second-order hyperbolic equations with significant first-order space derivative terms

In this piece of work, we introduce a new idea and obtain stability interval for explicit difference schemes of O(k²+h²) for one, two and three space dimensional second-order hyperbolic equations u_tt=a(x,t)u_xx+α(x,t)u_x-2η²(x,t)u,u_tt=a(x,y,t)u_xx+b(x,y,t)u_yy+α(x,y,t)u_x+β(x,y,t)u_y-2η²(x,y,t)u, and u_tt=a(x,y,z,t)u_xx+b(x,y,z,t)u_yy+c(x,y,z,t)u_zz+α(x,y,z,t)u_x+β(x,y,z,t)u_y+γ(x,y,z,t)u_z-2η²(x,y,z,t)u,0<x,y,z<1,t>0 subject to appropriate initial and Dirichlet boundary conditions, where h>0 and k>0 are grid sizes in space and time coordinates, respectively. A new idea is also introduced to obtain explicit difference schemes of O(k²) in order to obtain numerical solution of u at first time step in a different manner.     

Intrinsic magnetism induced by vacancy in GaN

We performed total energy electronic-structure calculations based on DFT that clarify the intrinsic magnetism of undoped GaN. The magnetism is due to Ga, instead of N, vacancies. The origin of magnetism arises from the unpaired 2p electrons of N surrounding Ga vacancy. At a vacancy concentration of 5.6%, the ferromagnetic state is 181 meV lower than the antiferromagnetic state. Our findings are helpful to gain a more novel understanding of structural and spin properties of Ga vacancy in wurtzite GaN and also provide a possible way to generate magnetic GaN by introducing Ga vacancies instead of doping with transition-metal atoms.