Mono- and dibridged isomers of Si2H3 and Si2H4: the true ground state global minima. Theory and experiment in concert

Highly correlated ab initio coupled-cluster theories (e.g., CCSD(T), CCSDT) were applied on the ground electronic states of Si(2)H(3) and Si(2)H(4), with substantive basis sets. A total of 10 isomers, which include mono- and dibridged structures, were investigated. Scalar relativistic corrections and zero-point vibrational energy corrections were included to predict reliable energetics. For Si(2)H(3), we predict an unanticipated monobridged H(2)Si-H-Si-like structure (C(s), (2)A') to be the lowest energy isomer, in constrast to previous studies which concluded that either H(3)Si-Si (C(s), (2)A') or near-planar H(2)Si-SiH (C(1), (2)A) is the global minimum. Our results confirm that the disilene isomer, H(2)Si-SiH(2), is the lowest energy isomer for Si(2)H(4) and that it has a trans-bent structure (C(2)(h), (1)A(g)). In addition to the much studied silylsilylene, H(3)Si-SiH, we also find that a new monobridged isomer H(2)Si-H-SiH (C(1), (1)A, designated 2c) is a minimum on the potential energy surface and that it has comparable stability; both isomers are predicted to lie about 7 kcal/mol above disilene. By means of Fourier transform microwave spectroscopy of a supersonic molecular beam, the rotational spectrum of this novel Si(2)H(4) isomer has recently been measured in the laboratory, as has that of the planar H(2)Si-SiH radical. Harmonic vibrational frequencies as well as infrared intensities of all 10 isomers were determined at the cc-pVTZ CCSD(T) level.     

Adjustably Bioresorbable Sol-Gel Derived SiO<Subscript>2</Subscript> Matrices for Release of Large Biologically Active Molecules

Amorphous, sol-gel derived SiO₂ are known to biocompatible and bioresorbable materials. Bioresorbable materials have potential applications as implants or injectable matrices in the controlled delivery of biologically active agents in the living tissue. Bioresorbable matrices provide desirable properties, e.g., extra removal operations that have to be done with biostable matrices are avoided and the release of large therapeutic molecules can be controlled by matrix degradation rather than by diffusion. New important groups of drugs, such as biotechnically-produced peptides and proteins, are potential to be encapsulated in bioresorbable SiO₂, because they are typically larger in size and their direct oral administration without protecting matrix is difficult due to digestion. The methods to achieve a wide range of SiO₂ bioresorption rates (from days to months) are introduced in this study. This is done by a “conventional” alkoxy-based sol-gel method at protein-friendly conditions by adjusting the precursor ratios, aging of the sol and by using different preparation methods (casting, spray-drying and freeze-drying). The prepared morphologies include implantable monolithic sticks and injectable microspheres. The importance of chemical structure is shown in comparison with the specific surface area and pore volume.     

An unstructured finite‐volume method for coupled models of suspended sediment and bed load transport in shallow‐water flows

The aim of this work is to develop a well‐balanced finite‐volume method for the accurate numerical solution of the equations governing suspended sediment and bed load transport in two‐dimensional shallow‐water flows. The modelling system consists of three coupled model components: (i) the shallow‐water equations for the hydrodynamical model; (ii) a transport equation for the dispersion of suspended sediments; and (iii) an Exner equation for the morphodynamics. These coupled models form a hyperbolic system of conservation laws with source terms. The proposed finite‐volume method consists of a predictor stage for the discretization of gradient terms and a corrector stage for the treatment of source terms. The gradient fluxes are discretized using a modified Roe's scheme using the sign of the Jacobian matrix in the coupled system. A well‐balanced discretization is used for the treatment of source terms. In this paper, we also employ an adaptive procedure in the finite‐volume method by monitoring the concentration of suspended sediments in the computational domain during its transport process. The method uses unstructured meshes and incorporates upwinded numerical fluxes and slope limiters to provide sharp resolution of steep sediment concentrations and bed load gradients that may form in the approximate solutions. Details are given on the implementation of the method, and numerical results are presented for two idealized test cases, which demonstrate the accuracy and robustness of the method and its applicability in predicting dam‐break flows over erodible sediment beds. The method is also applied to a sediment transport problem in the Nador lagoon.Copyright © 2013 John Wiley & Sons, Ltd.     

Ground state energy of excitons in quantum dot treated variationally via Hylleraas-like wavefunction

In this work, the effects of quantum confinement on the ground state energy of a correlated electron--hole pair in a spherical and in a disc-like quantum dot have been investigated as a function of quantum dot size. Under parabolic confinement potential and within effective mass approximation Ritz's variational method is applied to Hylleraas-like trial wavefunction. An efficient method for reducing the main effort of the calculation of terms like $r^k_{\rm eh}\exp(-\lambda r_{\rm eh})$is introduced. The main contribution of the present work is the introduction of integral transforms which provide the calculation of expectation value of energy and the related matrix elements to be done analytically over single-particle coordinates instead of Hylleraas coordinates.     

The self-consistent calculation of Si δ-doped GaAs structures

In this study, we report results of a self-consistent calculation obtained for the sub-band structure of Si δ-doped GaAs material by using a new alternative method. We will discuss the influence of the δ-doping concentration and the δ-layerthickness on the sub-band structure for a non-uniform distribution, which is taken as different from the known Gaussian distribution. The confining potential, the sub-band energies, the sub-band occupations, and the Fermi energy have been calculated by solving the Schr?dinger and Poisson equations by using the Airy functions self-consistently. Received: 4 December 2000 / Accepted: 31 January 2001 / Published online: 26 April 2001     

Uptake of cadmium, copper, iron, manganese, and zinc in mushrooms (Boletaceae) from Croatian forest soil.

The concentration of trace elements (Cd, Cu, Fe, Mn, and Zn) was measured in different species of mushrooms (Boletaceae) and correlated with corresponding elements in soil. Five different species of Boletaceae mushrooms and soil samples were collected from forests of Varazdin county in Croatia. Trace elements were analyzed by atomic absorption spectrometry in mushrooms and in EDTA-extracted soil. The results showed that Cd, Cu, and Zn are concentrated in mushroom tissue from soil with transfer factors (mushroom/soil) of 27.0,10.5, and 12.5, respectively. Cadmium incorporated much less in Leccinum (mean 0.73 mg/kg dry weight) than in Boletus, Xerocomus, or Gyroporus (respective means, 6.8, 8.4, and 12.3 mg/kg). Copper and Zn were accumulated in all collected mushrooms (14.7-35.6 and 109-179 mg/kg, respectively) with no difference among species. There was no accumulation of Fe and Mn in mushrooms, but concentrations differed between species, with lowest values in Leccinum. Iron varied from 31 to 878 mg/kg and Mn from 2.9 to 409 mg/kg. Correlations between elements in mushrooms and soil were significant only for Mn. Because no significant correlations for Cd, Cu, Zn, and Fe between mushrooms and soil were found, more studies are needed with only one species of mushrooms collected at locations with different levels of soil contamination. In spite of higher concentrations of Cd in some Boletaceae species, it is assumed that Cd intake through moderate mushroom consumption remains below suggested Provisional Tolerable Weekly Intake (FAO/WHO).     

Intense laser-induced electronic and optical properties in double finite oscillator potential

In the present paper, a theoretically study of the non-resonant laser field effect on the optical response, such as nonlinear optical rectification (NOR), second (SHG) and third harmonic generation (THG) coefficients in double finite oscillator potential (DFO) quantum wells is performed in the framework of the effective mass approximation. The obtained results reveal that, energy states and optical response is significantly affected by the non-resonant intense laser field (ILF) intensity and symmetry of the structure. Also it was found that the laser field is more effective on the optical response in the DFO potential when the asymmetric character of the confinement potential is strong. Thus, the NOR, SHG and THG coefficients with designated values can be obtained by using a properly adjusted ILF intensity and symmetry parameter of confinement potential.