Electronic structure and optical properties of GaN with Mn-doping

Calculations of the electronic structure and the density of states of GaN with Mn are carried out by means of first-principles plane-wave pesudopotential method based on density functional theory. The results reveal a 100% spin polarized impurity band in band structure of Ga1-xMnxN due to hybridization of Mn 3d and N 2p orbitals. The material is half metallic and suited for spin injectors. In addition, a peak of refractive index can be observed near the energy gap. The absorption coefficient increases in the UV region with the increase of the Mn content.

Substrate surface atomic structure influence on the growth of InAlAs quantum dots

We have examined the influence of substrate surface orientation on self-assembled InAlAs/AlGaAs quantum dots grown on (0 0 1) and (n 1 1) A/B (n = 3, 5) GaAs substrates by molecular beam epitaxy (MBE). Preliminary characterizations have been performed using photoluminescence (PL) and transmission electron microscopy (TEM). The PL emission energies of quantum dots on high Miller index surface are found to be strongly dependent on the atomic-terminated surface (A or B surface) of the substrate. We observed that there were planar ordering larger islands on (3 1 1)B surface compared to (0 0 1) surface, in contrast, a rough interface and smaller "grains" on (3 1 1)A surface, this result is identical with PL emission energy from these islands. We propose that the rapid strain-induced surface "roughening" impedes the formation of 3D islands on A surface, and indicating that this is a promising approach of the realization of ordering distribution on (3 1 1)B plane for devices such as red-emitting semiconductor quantum dots lasers. (C) 1999 Elsevier Science B.V. All rights reserved.

Electronic structure of microporous titanosilicate ETS-10

The electronic structure of a microporous titanosilicate framework, ETS-10 is calculated by means of a first-principles self-consistent method. It is shown that without the inclusion of the alkali atoms whose positions in the framework are unknown, ETS-10 is an electron deficient system with 32 electrons per unit cell missing at the top of an otherwise semiconductor-like band structure. The calculated density of slates are resolved into partial components. It is shown that the states of the missing electrons primarily originate from the Ti-O bond. The local density of states of the Ti-3d orbitals in the ETS-10 framework is quite different from the perovskite BaTiO3. The possibilities of ETS-10 crystal being ferroelectric or having other interesting properties are discussed.

Self-consistent calculation of electronic states in asymmetric double barrier structure

With contributions from both three-dimensional (3D) electrons in heavily doped contacts and 2D electrons in the accumulation layer, a self-consistent calculation based on effective mass theory is presented for studying the anomalous behaviour of the quasi-bound levels in the accumulation layer and that in the central well of an asymmetric double barrier structure (DBS). By choosing the thickness of the incident barrier properly, it is revealed that these two quasi-bound levels may merge into a unique bound level in the off-resonance regime which shows a very good 2D nature in contrast to the conventional picture for level crossing. An evident intrinsic I-V bistability is also shown. It is noticeable that the effect of charge build-up in the central well is so strong that the electric field in the incident barrier even decreases when the applied bias increases within the resonant region.

Spatial structure of internal tidal waves generated on weak topographies

The generation of internal gravity waves by barotropic tidal flow passing over a two-dimensional topography is investigated. Rather than calculating the conversion of tidal energy, this study focuses on delineating the geometric characteristics of the spatial structure of the resulting internal wave fields (i.e., the configurations of the internal beams and their horizontal projections) which have usually been ignored. it is found that the various possible wave types can be demarcated by three characteristic frequencies: the tidal frequency, wo; the buoyancy frequency, N; and the vertical component of the Coriolis vector or earth's rotation.f. When different possibilities arising from the sequence of these frequencies are considered, there occur 12 kinds of wave structures in the full 3D space in contrast to the 5 kinds identified by the 2D theory. The constant wave phase lines may form as ellipses or hyperbolic lines on the horizontal plane, provided the buoyancy frequency is greater or less than the tidal frequency. The effect that stems from the consideration of the basic flow is also found, which not only serves as the reason for the occurrence of higtter harmonics but also increases the wave strength in the direction of basic flow. (C) 2009 Elsevier B.V. All rights reserved.

Comparison of steroid substrates and inhibitors of P-glycoprotein by 3D-QSAR analysis

Steroid derivatives show a complex interaction with P-glycoprotein (Pgp). To determine the essential structural requirements of a series of structurally related and functionally diverse steroids for Pgp-mediated transport or inhibition, a three-dimensional quantitative structure activity relationship study was performed by comparative similarity index analysis modeling. Twelve models have been explored to well correlate the physiochemical features with their biological functions with Pgp on basis of substrate and inhibitor datasets, in which the best predictive model for substrate gave cross-validated q(2) = 0.720, non-cross-validated r(2) = 0.998, standard error of estimate SEE = 0.012, F = 257.955, and the best predictive model for inhibitor gave q(2) = 0.536, r(2) = 0.950, SEE = 1.761 and F = 45.800. The predictive ability of all models was validated by a set of compounds that were not included in the training set. The physiochemical similarities and differences of steroids as Pgp substrate and inhibitor, respectively, were analyzed to be helpful in developing new steroid-like compounds. (C) 2004 Elsevier B.V. All rights reserved.

Self-assembled 3D microflowery In(OH)(3) architecture and its conversion to In2O3

Using sodium dodecyl sulfate (SDS), a 3D microflowery indium hydroxide [In(OH)(3)] structure assembled from 2D nanoflakes was fabricated in a large quantity via a hydrothermal approach at relative low temperature. The obtained In(OH)(3) flowers exhibited a narrow size range between 4 and 6 mu m. The properties of these composites were characterized by XRD, EDX, FE-SEM, TEM, SAED, and TGA. In this work, both the use of urea and SDS and the amounts of these components played important roles in the formation of In(OH)3 with different nanostructures.

A three-dimensional metal-organic framework based on a triazine derivative: syntheses, structure analysis, and sorption studies

A novel metal-organic framework [Cu-3(m-TATB)(2)Py(CH3OH)(2)] (1) constructed of a triazine-based trigonal-planar ligand, 3,3',3 ''-s-triazine-2,4,6- triyltribenzoate (m-H(3)TATB), has been synthesized and structurally characterized. Compound 1 features three-dimensional (3D) channels and cavities together, and exhibits high carbon dioxide sorption at normal pressure.

Synergetic Effect of Efficient Energy Transfer and 3D pi-pi Stack for White Emission Based on the Block Copolymers Containing Nonconjugated Spacer

A series of block copolymers containing nonconjugated spacer and 3D pi-pi stacking structure with simultaneous blue-, green-, and yellow-emitting units has been synthesized and characterized. The dependence of the energy transfer and electroluminescence (EL) properties of these block copolymers on the contents of oligo(phenylenevinylene)s has been investigated. The block copolymer (GEO8-BEO-YEO4) with 98.8% blue-emitting oligomer (BEO), 0.8% green-emitting oligomer (GEO), and 0.4% yellow-emitting oligomer (YEO) showed the best electroluminescent performance, exhibiting a maximum luminance of 2309 cd/m(2) and efficiency of 0.34 cd/A. The single-layer-polymer light-emitting diodes device based on GEO2-BEO-YEO4 emitted greenish white light with the CIE coordinates of (0.26, 0.37) at 10 V. The synergetic effect of the efficient energy transfer and 3D pi-pi stack of these block copolymers on the photoiuminescent and electroluminescent properties are investigated.

Synthesis, crystal structure, and thermal property of a novel supramolecular assembly: (NH42810424)(CHNO) O-[H(V)O(]2H)4(10)28(2), constructed from decavanadate and caffeine

A novel 3D supramolecular assembly constructed from decavanadate and caffeine building blocks, (NH4)(2)(C8H10N4O2)(4)[H4V10O28].2H(2)O (1), has been synthesized in aqueous solution and characterized by elemental analysis, IR, H-1 NMR, V-51 NMR, TG-DTA, and single crystal X-Ray diffraction. The compound 1 crystallizes in monoclinic system, space group P2(1)/n, a = 15.801(1) Angstrom, b = 12.914(1) Angstrom, c = 15.913(2) Angstrom, beta = 113.55degrees, V = 2976.4 (5) Angstrom(3), Z = 2, R = 0.0498 with 6818 reflections. Water molecules, ammonium ions, and caffeine act as "cement" linking the polyanions into 1D chain along the c-axis by hydrogen bonding. In compound 1, extensive hydrogen-bond contacts and strong pi-pi interactions lead to an ordered 3D supramolecular framework. TG-DTA curves indicate that the weight loss of the complex can be divided into three stages.

SBS as template to synthesize 3D siliceous mesostructured cellular foams

A mesostructured cellular foam (MCF) with three-dimensional (313) disordered strutlike structure is prepared by using triblock copolymer (poly(styrene-b-butadiene-b-styrene), SBS, M-W = 140K) as template under strong acid conditions. It is the first report to use triblock copolymer with both hydrophobic head and tail groups instead of hydrophilic head and hydrophobic tail copolymers to synthesize siliceous mesostructured cellular foams. The resulted materials have high pore volume (0.92 cm(3)/g) and relatively narrow pore size distributions with a large pore size of 7.9 nm, which will allow for the fixation of large active complexes, reduce diffusional restriction of reactants and enable reactions involving bulky molecules to take place, especially.

Peripheries of molecular projection in three-dimensional space and studies of quantitative structure-activity relationships

A new index, i.e., the periphery representation of the projection of a molecule from 3D space to a 2D plane is described. The results, correlation with toxicity of substituted nitrobenzenes, obtained by using periphery descriptors are much better than that obtained by using the areas (i.e., shadows) of projections of the compounds. Even better results were achieved by using the combination of periphery descriptors and the projections areas as well as the indicated variable K reflecting the action of group NO position on the benzene ring.

Effects of SBS addition and temperature on 3D siliceous mesostructured cellular foam

Siliceous mesostructured cellular foam with three-dimensional (3D) wormhole structure (MSU-type) is prepared by using triblock copolymer (poly(styrene-b-butadiene-b- styrene), SBS) with both hydrophobic head and tail group as template in strong acid condition via microemulsion method. The effects of SBS addition and temperature on the morphology and physicochemical properties, such as pore diameters, surface areas and pore volumes of the materials have been investigated by powder X-ray diffraction (XRD), transmission electron microscopy (TEM), field emission scanning electron microscope (FE-SEM) and nitrogen adsorption-desorption analysis. The results show that the pore volumes, pore sizes and specific surface areas depend strongly on the SBS amount and forming micelles temperature. Moreover, the materials obtained with high wall thickness exhibit a relatively good thermal stability.

Effective descriptions of molecular structures and the quantitative structure - Activity relationship studies

In this research. we found CoMFA alone could not obtain sufficiently a strong equation to allow confident prediction for aminobenzenes. When some other parameter. such as heat of molecular formation of the compounds, was introduced into the CoMFA model, the results Were improved greatly. It gives us a hint that a better description for molecular structures will yield a better prediction model, and this hint challenged us to look for another method-the projection areas of molecules in 3D space for 3D-QSAR. It is surprising that much better results than that obtained by using CoMFA Were achieved. Besides the CoMFA analysis. multiregression analysis and neural network methods for building the models were used in this paper.

Three-dimensional quantitative structure-activity relationship of the opioid antagonist with potent anorectant activity of 3,4-dimethyl-4-(3-hydroxyphenyl) piperidine

A series of 3,4-dimethyl-4-(3-hydroxyphenyl) piperidine opioid antagonists with varying substituents on the nitrogen were evaluated for their effect on food consumption in obese Zucker rats. In developing three-dimensional quantitative structure-activity relationship (3D-QSAR) studies for this series of opioid antagonists, different structure alignments have been tested to predict the anorectant activities. The interaction energies between molecules and the probe atom were then correlated with anorectant activity using partial least squares (PLS) method. The steric and electrostatic features of the 3D-QSAR were presented in the form of standard deviation coefficient contour maps of steric and electrostatic fields. The results showed that 3D-QSAR results are much better than the results obtained by 2D-QSAR.