Metallization of the β-SiC(100) 3 × 2 surface: A DFT investigation

Using density functional theory (DFT) we report results for the electronic structure and vibrational dynamics of hydrogenated silicon carbide (001) (3 × 2) surfaces with various levels of hydrogenation. These results were obtained using density functional theory with a generalized gradient exchange correlation function. The calculations reveal that metallization can be achieved via hydrogen atoms occupying the second silicon layer. Further increase of hydrogen occupation on the second silicon layer sites results in a loss of this metallization. For the former scenario, where metallization occurs, we found a new vibrational mode at 1870 cm^? 1, which is distinct from the mode associated with hydrogen atoms on the first layer. Furthermore, we found the diffusion barrier for a hydrogen atom to move from the second to the third silicon layer to be 258 meV.     

A review on silicene — New candidate for electronics

Silicene-the silicon-based counterpart of graphene-has a two dimensional structure that is responsible for the variety of potentially useful chemical and physical properties. The existence of silicene has been achieved recently owing to experiments involving epitaxial growth of silicon as stripes on Ag(001), ribbons on Ag(110), and sheets on Ag(111). The nano-ribbons observed on Ag(110) were found-by both high definition experimental scanning tunneling microscopy images and density functional theory calculations-to consist of an arched honeycomb structure. Angle resolved photo-emission experiments on these silicene nano-ribbons on Ag(110), along the direction of the ribbons, showed a band structure which is analogous to the Dirac cones of graphene. Unlike silicon surfaces, which are highly reactive to oxygen, the silicene nano-ribbons were found to be resistant to oxygen reactivity.On the theoretical side, recent extensive efforts have been deployed to understand the properties of standalone silicene sheets and nano-ribbons using both tight-binding and density functional theory calculations. Unlike graphene it is demonstrated that silicene sheets are stable only if a small buckling (0.44 Å) is present. The electronic properties of silicene nano-ribbons and silicene sheets were found to resemble those of graphene.Although this is a fairly new avenue, the already obtained outcome from these important first steps in understanding silicene showed promising features that could give a new future to silicon in the electronics industry, thus opening a promising route toward wide-range applications. In this review, we plan to introduce silicene by presenting the available experimental and theoretical studies performed to date, and suggest future directions to be explored to make the synthesis of silicene a viable one.     

Spectroscopic and thermal investigations of poly(vinylidene fluoride) films composites with LaNi3Co2

Poly(vinylidene fluoride) (PVDF) and LaNi₃Co₂ were composites in various combinations by using melting technique. Morphological and physical properties of both the surface and interface of poly(vinylidene fluoride)/ LaNi₃Co₂ composite films have been investigated. FTIR and XRD diffraction analysis evidenced the increase of α, β and γ‐ PVDF crystalline phases. The bands at 888 and 1414 cm^‐1 were assigned to γ‐phase of PVDF. Maximum value of the relative amount of β‐phase was observed at 35 and 60% FL. This result was confirmed by X‐ray diffraction (XRD) and differential scanning calorimetry (DSC) analysis. Maximum value of degree of crystallinity was observed at 15% Filling level (FL). Morphology of SEM consists of two different size rings and spherulites. DSC was used to identify the melting temperature, the order of reaction and the activation energy of melting. A sharp endothermic peak at T_m ≈ 444 K due to melting and T₂ ≈ 360 K due to α‐relaxation/transition. Maximum values of magnetoresistance (MR) observed from range (243 to 238K) are due to reorientation of dipoles in a process associated with the glass transition temperature of PVDF. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Application of lower-bound direct method to large-scale problems

In this paper, a lower-bound direct method is presented for the large-scale problems. This method is based on the statical shakedown analysis and nonlinear mathematical programming. Here, the interior point method combined with the method of difference of convex functions (IPDCA) is used to solve large-scale problems. (© 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Electron–Phonon Superconductivity in Boron-Based Chalcogenide (X= S,Se) Monolayers

Electron–phonon mediated superconductivity is deeply investigated in two boron based monolayer materials, namely, $B_{3}S$, a metal exhibiting the ability to superconduct, and a new metal, $B_{3}Se$, presenting perfect kinetic stability. Calculations based on density functional perturbation theory combined with the maximally localized Wannier function also reveal that both materials exhibit anisotropic planar hexagonal structure like graphene. The key parameters involved in the superconductor behavior are all calculated. The electronic density in the Fermi surface is given to provide the environment for enhanced electron–phonon coupling. The longitudinal and transverse vibration modes of optical phonons mainly contribute to the electron–phonon coupling strength. Furthermore, the binding energy between the bosonic Cooper pair superfluid is quantified and determined. The critical temperature for the two materials is 20 and 10.5 K, respectively. The results obtained show the potential use of such materials for superconducting applications.     

A new synthesis of alkane and polyfluoroalkanesulfonyl chlorides

This study describes a new and advantageous procedure for the synthesis of alkanesulfonyl chlorides ( 2 ) by the reaction of alkyl thiocyanates ( 1 ) with sulfuryl chloride in a mixture of acetic acid and water. The alkanesulfonyl chlorides were obtained in good yields. © 2009 Wiley Periodicals, Inc. Heteroatom Chem 20:355–361, 2009; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/hc.20559     

Catalytic dehydrogenation of natural terpenes via CuPd alloy nanoparticles generated on mesoporous graphitic carbon nitride

A facile wet-chemical protocol for the synthesis of bimetallic CuPd alloy nanoparticles (NPs) anchored on mesoporous graphitic carbon nitride (m-gCN), serving as both stabilizer and support material, was presented herein. The presented protocol allowed to synthesize nearly monodisperse CuPd alloy NPs with an average particle size of 3.9 ± 0.9 nm without use of any additional surfactants and to prepare CuPd/m-gCN nanocatalysts with different Cu/Pd compositions (Cu₂₅Pd₇₅/m-gCN, Cu₃₅Pd₆₅/m-gCN, Cu₁₆Pd₇₄/m-gCN, Cu₃₂Pd₆₈/m-gCN, Cu₁₀Pd₉₀/m-gCN, and Cu₅₀Pd₅₀/m-gCN). After the detailed characterization of CuPd/m-gCN nanocatalysts, they were utilized as catalysts in the dehydrogenation of terpenes. Among all tested nanocatalysts, Cu₅₀Pd₅₀/m-gCN showed the highest activity in terms of the product yields within the same reaction time. Various parameters influencing the catalytic activity of Cu₅₀Pd₅₀/m-gCN were studied using himachalene as a model substrate and the optimum conditions were determined. Under the optimized reaction conditions, the catalytic application of Cu₅₀Pd₅₀/m-gCN nanocatalysts was extended to nine different terpenes and the corresponding products were obtained in high conversion yields (>90%) under mild conditions. A reusability test showed that Cu₅₀Pd₅₀/m-gCN nanocatalysts can be re-used up to four cycles without significant loss in their initial activity.     

Direct evaluation of limit states of heterogeneous materials under cyclic thermo-mechanical loadings

Classical shakedown theorems and their extensions to various material models rest on the temperature-independent coefficients. In this paper, the lower-bound of direct methods is extended to the application on the heterogeneous materials with temperature dependent yield strength and elastic modulus. Moreover, a numerical platform is developed, which makes the practical application more convenient and efficient. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)