Initiation of petroleum formation and antioxidant function – a DFT study of sulfur?sulfur bond dissociation enthalpies

Experimental studies showed that sulfur radicals play the vital role in petroleum formation. 1 Sulfur‐ centered radicals also exhibit activities in antioxidant functions. Here we conduct a theoretical investigation of their precursor‐disulfides. By investigation into substituent effect on sulfur? sulfur bond dissociation enthalpies (S? S BDEs), we would like to find the most effective provider for sulfur radicals. In the present work, 50 alpha‐substituted disulfides and 16 para‐substituted aryl disulfides are studied systematically, with the general formula XS‐SX or HS‐SX. The substituent effect on S? S BDEs is found to be very eminent, ranging from 33.2 to 75.0 kcal/mol for alpha‐substituted disulfide, and from 43.7 to 59.7 kcal/mol for para‐substituted phenyl disulfides. We also evaluate the performance of 44 density functional methods to get an accurate prediction. A further study indicates that substituents play a major role in radical energies, instead of molecule energies, which is substantiated by the good linearity between XS‐SX bond dissociation enthalpy (BDE) and HS‐SX BDE. Copyright © 2007 John Wiley & Sons, Ltd.     

Growth of cubic MgxZn1−xO alloy films by electron beam evaporation

We report the growth of cubic Mg_xZn_1−xO alloy thin films on quartz by electron beam evaporation. It can be found that all the samples have sharp absorption edges by the absorption measurements. X-ray diffraction measurements indicate the Mg_xZn_1−xO films are cubic phase with preferred orientation along the (1 1 1) direction. Energy dispersive spectrometry (EDS) demonstrates that the Mg concentration in Mg_xZn_1−xO films is much higher than the ceramic target used, and the composition can be tuned in a small scope by varying the substrate temperature and the beam electric current. The reasons of this phenomenon are also discussed.     

Adaptive control of chaotic systems based on a single layer neural network

This Letter presents an adaptive neural network control method for the chaos control problem. Based on a single layer neural network, the dynamic about the unstable fixed period point of the chaotic system can be adaptively identified without detailed information about the chaotic system. And the controlled chaotic system can be stabilized on the unstable fixed period orbit. Simulation results of Henon map and Lorenz system verify the effectiveness of the proposed control method.     

Optimization of thin-film design for multi-layer dielectric grating

Thin-film design used to fabricate multi-layer dielectric (MLD) gratings should provide high transmittance during holography exposure, high reflectance at use wavelength and sufficient manufacturing latitude of the grating design making the MLD grating achieve both high diffraction efficiency and low electric field enhancement. Based on a (HLL)⁹H design comprising of quarter-waves of high-index material and half-waves of low-index material, we obtain an optimum MLD coating meeting these requirements by inserting a matching layer being half a quarter-wave of Al₂O₃ between the initial design and an optimized HfO₂ top layer. The optimized MLD coatings exhibits a low reflectance of 0.017% under photoresist at the exposure angle of 17.8° for 413 nm light and a high reflectance of 99.61% under air at the use angle of 51.2° for 1053 nm light. Numerical calculation of intensity distribution in the photoresist coated on the MLD film during exposure shows that standing-wave patterns are greatly minimized and thus simulation profile of photoresist gratings after development demonstrates smoother shapes with lower roughness. Furthermore, a MLD gratings with grooves etched into the top layer of this MLD coating provides a high diffraction efficiency of 99.5% and a low electric field enhancement ratio of 1.53. This thin-film design shows perfect performances and can be easily fabricated by e-beam evaporation.     

Interfacial differences in enhanced schottky barrier height Au/n-GaAs diodes deposited at 77 K

The use of cryogenic temperatures (∼77 K) during Au Schottky contact deposition onto n-GaAs produces an increase in barrier height from 0.73 eV for room temperature diodes to 0.82 eV. Not all Schottky metals show this enhancement—for example Pt and Ti do not show any significant change in barrier height whereas Au, Pd and Ni show increases between 7 and 18%. We used X-ray reflectivity to show that the main difference between Au deposited at 77 K and room temperature is a decreased metal roughness while the interfacial roughness between the Au and GaAs is basically the same. As the diodes are annealed to 300 °C both the difference in barrier height and interfacial roughness is lost. This is a simple method with potential for improving the performance of GaAs metal-semiconductor-field-effect-transistors (MESFETs).     

Propagation properties of beams generated by Gaussian mirror resonator in uniaxial crystals

Based on the paraxial vectorial theory of beams propagating in uniaxially anisotropic media, we have derived the analytical propagation equations of beams generated by Gaussian mirror resonator (GMR) in uniaxial crystals, and given the typical numerical example to illustrate our analytical results. Due to the anisotropy crystals, the ordinary and extraordinary beams originated by incident beams generated by GMR propagate with different diffraction lengths, thus the linear polarization state and axial symmetry of the incident beams generated by GMR do not remain during propagating in crystals.     

Carrier localization in InN epilayers grown on Si substrates

The carrier localization in InN epilayers grown on Si(111) was studied using time-resolved photoluminescence (PL). The emission energy dependence and temperature dependence of the PL decay times revealed that carrier localization plays an important role in the recombination of this material system. A model based on the transition between free electrons in the conduction band and localized holes in the deeper tail states explains the carrier localization of InN epilayers. We suggest that the carrier localization in InN can be accounted for by the potential fluctuation caused by the random impurities.     

Characterization of Cd1−xFexS diluted magnetic semiconductors grown at near phase conversion temperature

Fe-based cadmium sulfide alloy thin films have been grown on c-plane sapphire substrates by a low-pressure metalorganic chemical vapor deposition technique at different growth temperatures. From X-ray diffraction and absorption spectra of the samples, the evolutions with growth temperature show an inflexion at the growth temperature of 300 ^°C. This was attributed to the phase transformation from zinc-blende to wurtzite. With increasing growth temperature from 270 ^°C to 360 ^°C, Fe concentration in the films increases monotonously. The electronic states of Cd_1−xFe_xS were investigated by X-ray photoelectron spectroscopy. Magnetic measurement shows Van Vleck paramagnetism of the Cd_1−xFe_xS thin film in the temperature region below 7 K.     

Magnetocaloric effect in ErCo2 compound

The ErCo2 compound is prepared by arc-melting and its entropy changes are calculated using Maxwell relation. Its entropy change reaches 38 J/（kg·K） and its refrigerant capacity achieves 291 J/kg at 0-5 T. The mean field approximation is used to calculate the magnetic entropy of ErCo2 compound. Results estimated by using the Maxwell relation deviate from mean field approximation calculations in ferrimagnetic state; however, the data obtained by the two ways are consistent in the vicinity of phase transition or at higher temperatures. This indicates that entropy changes are mainly derived from magnetic degree of freedom, and the lattice has almost no contribution to the entropy change in the vicinity of phase transition but its influence is obvious in the ferrimagnetic state below TC.     

Theoretical calculation of the partial cross section for first vibrational excitation in He-H2（D2,T2） collisions

In this paper, close-coupling method was applied to the He-H2 （D2,T2） system, and the first vibrational excitation cross sections of ＇00-10, 00-12, 00-14, 00-16＇ at different incident energy have been calculated. By analyzing the ditferences of these partial wave cross sections, this paper have obtained the change rules of the partial wave cross sections with increases of quantum number, and with change of reduced mass of system. Based on the calculation, influence on the partial wave cross sections brought by the variations in the reduced mass of systems and in the relative kinetic energy of incident atoms is discussed.[第一段]