Electronic structures of wurtzite ZnO, BeO, MgO and p-type doping in Zn1-xYxO (Y = Mg, Be)

Using the density function theory within the generalized gradient approximation, the band structures of wurtzite ZnO, BeO and MgO have been calculated. The effective-mass parameters are fitted using the calculated eigenvalues. The Dresselhaus spin-orbit effect appears in the k[1 00] direction, and is zero in the high symmetry direction k[00 1]. The orderings of valence band split by the crystal-field and spin-orbit coupling in wurtzite ZnO, BeO and MgO are identified by analyzing the wave function characters calculated by projecting the wave functions onto p-state in the spherical harmonics. For wurtzite ZnO, the ordering of valence band is Still Gamma(7) > Gamma(9) > Gamma(7) due to the negative spin-orbit coupling splitting energy and the positive crystal-field splitting energy. Thus, the Thomas' conclusion is confirmed. For wurtzite BeO and MgO, although their orderings of valence bands are Gamma(7) > Gamma(9) > Gamma(7) too, the origins of their orderings are different from that of wurtzite ZnO. Zn1-x,YxO (Y = Mg, Be) doped with N and P atoms have been studied using first-principles method. The calculated results show that N atom doped in Zn1-x BexO has more shallow acceptor energy level with increasing the concentration of Be atom. (C) 2008 Elsevier B.V. All rights reserved.

Beóvulf /

Mode of access: Internet.

Breathe easier online : evaluation of a randomized controlled pilot trial of an internet-based intervention to improve well-being in children and adolescents with a chronic respiratory condition

Background Chronic respiratory illnesses are the most common group of childhood chronic health conditions and are overrepresented in socially isolated groups. Objective To conduct a randomized controlled pilot trial to evaluate the efficacy of Breathe Easier Online (BEO), an Internet-based problem-solving program with minimal facilitator involvement to improve psychosocial well-being in children and adolescents with a chronic respiratory condition. Methods We randomly assigned 42 socially isolated children and adolescents (18 males), aged between 10 and 17 years to either a BEO (final n = 19) or a wait-list control (final n = 20) condition. In total, 3 participants (2 from BEO and 1 from control) did not complete the intervention. Psychosocial well-being was operationalized through self-reported scores on depression symptoms and social problem solving. Secondary outcome measures included self-reported attitudes toward their illness and spirometry results. Paper-and-pencil questionnaires were completed at the hospital when participants attended a briefing session at baseline (time 1) and in their homes after the intervention for the BEO group or a matched 9-week time period for the wait-list group (time 2). Results The two groups were comparable at baseline across all demographic measures (all F < 1). For the primary outcome measures, there were no significant group differences on depression (P = .17) or social problem solving (P = .61). However, following the online intervention, those in the BEO group reported significantly lower depression (P = .04), less impulsive/careless problem solving (P = .01), and an improvement in positive attitude toward their illness (P = .04) compared with baseline. The wait-list group did not show these differences. Children in the BEO group and their parents rated the online modules very favorably. Conclusions Although there were no significant group differences on primary outcome measures, our pilot data provide tentative support for the feasibility (acceptability and user satisfaction) and initial efficacy of an Internet-based intervention for improving well-being in children and adolescents with a chronic respiratory condition. Trial registration Australian New Zealand Clinical Trials Registry number: ACTRN12610000214033;

Ab initio molecular orbital calculations on ion pair-water complexes of metal halides and oxides

Ab initio MO calculations are performed on a series of ion-molecular and ion pair-molecular complexes of H2O + MX (MX = LiF, LiCl, NaCl, BeO and MgO) systems. BSSE-corrected stabilization energies, optimized geometrical parameters, internal force constants and harmonic vibrational frequencies have been evaluated for all the structures of interest. The trends observed in the geometrical parameters and other properties calculated for the mono-hydrated contact ion pair complexes parallel those computed for the complexes of the individual ions. The bifurcated structures are found to be saddle points with an imaginary frequency corresponding to the rocking mode of water molecules. The solvent-shared ion pair complexes have high interaction energies. Trends in the internal force constant and harmonic frequency values are discussed in terms of ion-molecular and ion-pair molecular interactions.

Cross-comparison of fast reactor concepts with various coolants

Four fast reactor concepts using lead (LFR), liquid salt, NaCl-KCl-MgCl2 (LSFR), sodium (SFR), and supercritical CO2 (GFR) coolants are compared. Since economy of scale and power conversion system compactness are the same by virtue of the consistent 2400 MWt rating and use of the S-CO2 power conversion system, the achievable plant thermal efficiency, core power density and core specific powers become the dominant factors. The potential to achieve the highest efficiency among the four reactor concepts can be ranked from highest to lowest as follows: (1) GFR, (2) LFR and LSFR, and (3) SFR. Both the lead- and salt-cooled designs achieve about 30% higher power density than the gas-cooled reactor, but attain power density 3 times smaller than that of the sodium-cooled reactor. Fuel cycle costs are favored for the sodium reactor by virtue of its high specific power of 65 kW/kgHM compared to the lead, salt and gas reactor values of 45, 35, and 21 kW/kgHM, respectively. In terms of safety, all concepts can be designed to accommodate the unprotected limiting accidents through passive means in a self-controllable manner. However, it does not seem to be a preferable option for the GFR where the active or semi-passive approach will likely result in a more economic and reliable plant. Lead coolant with its superior neutronic characteristics and the smallest coolant temperature reactivity coefficient is easiest to design for self-controllability, while the LSFR requires special reactivity devices to overcome its large positive coolant temperature coefficient. The GFR required a special core design using BeO diluent and a supercritical CO2 reflector to achieve negative coolant void worth-one of the conditions necessary for inherent shutdown following large LOCA. Protected accidents need to be given special attention in the LSFR and LFR due to the small margin to freezing of their coolants, and to a lesser extent in the SFR. © 2009 Elsevier B.V. All rights reserved.

Band-gap bowing and p-type doping of (Zn, Mg, Be)O wide-gap semiconductor alloys: a first-principles study

Using a first-principles band-structure method and a special quasirandom structure (SQS) approach, we systematically calculate the band gap bowing parameters and p-type doping properties of (Zn, Mg, Be)O related random ternary and quaternary alloys. We show that the bowing parameters for ZnBeO and MgBeO alloys are large and dependent on composition. This is due to the size difference and chemical mismatch between Be and Zn(Mg) atoms. We also demonstrate that adding a small amount of Be into MgO reduces the band gap indicating that the bowing parameter is larger than the band-gap difference. We select an ideal N atom with lower p atomic energy level as dopant to perform p-type doping of ZnBeO and ZnMgBeO alloys. For N doped in ZnBeO alloy, we show that the acceptor transition energies become shallower as the number of the nearest neighbor Be atoms increases. This is thought to be because of the reduction of p-d repulsion. The N-O acceptor transition energies are deep in the ZnMgBeO quaternary alloy lattice-matched to GaN substrate due to the lower valence band maximum. These decrease slightly as there are more nearest neighbor Mg atoms surrounding the N dopant. The important natural valence band alignment between ZnO, MgO, BeO, ZnBeO, and ZnMgBeO quaternary alloy is also investigated.

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.

我国部分南极陨石的分类和宇宙成因核素10Be和26Al的研究

随着我国南极陨石的大量回收，对陨石的研究也越来越深入。本文主要对我国部分南极陨石和沙漠陨石开展了三方面的工作：（1）我国部分南极陨石的分类；（2）陨石中宇宙成因核素10Be和26Al的化学分离、纯化实验；（3）我国部分南极陨石和沙漠陨石的全岩化学组成分析和宇宙成因核素10Be和26Al的初步研究。 1、我国部分南极陨石的分类研究 通过对我国19次南极科考队回收的4448块陨石中24块南极普通球粒陨石的矿物、岩石分析，将这24块陨石化学－岩石类型进行了划分，分别为1个H3型（GRV 021603）、2个H4型（GRV 020200和GRV 021493）、4个H5型（GRV 020048、GRV 020078、GRV 020129和GRV 020236）、2个H6型（GRV 020075和GRV 020226）、1个L4型（GRV 021563）、8个L5型（GRV 020047、GRV 020283、GRV 020297、GRV 021547、GRV 021547、GRV 021581、GRV 021615和GRV 023771）、5个L6型（GRV 020103、GRV 020155、GRV 021505、GRV 021711和GRV 022171）、1个LL4型（GRV 020029）和1个LL6型（GRV 021496）。在此基础上，将我国的南极陨石和美国的南极陨石进行了类型和质量分布模型的对比。结果表明，我国南极陨石比美国南极陨石具有相对高的L群丰度；我国的南极陨石质量分布模型与美国南极陨石一致。 2、陨石中宇宙成因核素10Be和26Al的化学分离、纯化实验 在前人关于陨石中宇宙成因核素10Be和26Al的分离方法基础上，通过多次模拟样品的分离实验，成功地将陨石中Be和Al进行了分离、纯化。并且进一步改善了前人的分离方法，将Be的淋洗液由原来的120ml减少为90ml。在此基础上，用空白样品和吉林陨石的硅酸盐样品对整个化学分离实验进行了检验，并将所获得的BeO和Al2O3粉末用加速器质谱（AMS）进行了10Be和26Al的测试。根据所测定的10Be和26Al数据，计算得到吉林陨石的暴露年龄为0.52Ma，这一结果与前人所获得的吉林陨石第二阶段的暴露年龄0.4Ma接近。这一结果再次证明了陨石中宇宙成因核素10Be和26Al的分离流程是成功的，同时也说明本次所测的吉林陨石样品为吉林陨石第二阶段暴露辐射的样品。 3、我国部分南极陨石和沙漠陨石的全岩化学组成分析以及宇宙成因核素10Be和26Al的初步研究 对我国13块南极陨石和3块沙漠陨石进行了全岩化学成分的分析，其结果进一步证明了这些陨石由岩石、矿物分析所划分的类型的正确性。在这些陨石类型和全岩分析的基础上，对它们进行了宇宙成因核素10Be和26Al的初步分析。得到其中4块南极陨石和2块沙漠陨石的暴露年龄和居地年龄，这些陨石暴露年龄的范围为2.09－3.05Ma，居地年龄为0－0.23Ma。

Évaluation de la toxicité du béryllium en fonction de la forme chimique et de la taille des particules

Le béryllium (Be) est un métal dont les propriétés physiques et mécaniques sont très recherchées, notamment dans les secteurs spatial, énergétique et électronique. Les principaux effets associés à l’exposition au Be sont la sensibilisation et la bérylliose chronique. La prévalence des effets associés au Be suggère que les risques sont, entre autres, fonction de sa spéciation. Par ailleurs, il semble que les particules fines constituent la fraction d’intérêt pour l’occurrence de tels effets. Dans cette étude nous avons vérifié l’hypothèse que la forme chimique et la taille des particules du Be jouent un rôle majeur au niveau de la toxicité et de l’apparition d’effets spécifiques à une exposition au Be. Les effets spécifiques se traduisent, entre autres, par la formation de granulomes inflammatoires pulmonaire, par la prolifération de lymphocytes TCD4+ et la production de cytokines de type Th1. Pour chacune des trois formes chimiques visées par la présente étude (le Be métallique ou Be, l’oxyde de Be ou BeO et l’alliage Be aluminium ou BeAl), la toxicité a été évaluée à la suite d’une exposition subchronique par inhalation oro-nasale à des particules fines (F) et totales (T). À cette fin, un modèle animal (souris) a été utilisé. Au total, 245 souris ont été utilisées. Elles ont été subdivisées en sept groupes de 35 souris. Un groupe a servi de contrôle, alors que chacun des six autres a été exposé soit à des particules fines soit à des particules totales, pour chacune des trois formes chimiques de Be (Be-F, Be-T, BeO-F, BeO-T, BeAl-F, BeAl-T). La durée d’exposition pour chacun des groupes s’est étendue sur 3 semaines, 5 jours par semaine, 6 heures par jour. Le niveau d’exposition des souris était de 250 µg/m3. L‘urine des souris a été recueillie avant et durant l’exposition. Au moment du sacrifice, plusieurs tissus (poumon, rate, foie et reins) ainsi que des échantillons de sang ont été prélevés puis immédiatement congelés jusqu’à leur analyse pour la détermination de leur teneur en Be. De plus, certains poumons et rates ont été analysés pour l’évaluation de la sensibilité immunologique et de l'inflammation pulmonaire. Cette étude d’exposition subchronique est la première étude murine qui étudie les effets toxiques de différentes tailles particulaires sur les changements pathologique et immunologique similaires à ceux observés chez l’humain. Cette étude a permis de constater qu’il existait des différences importantes au niveau de la toxicité du Be d’après les différentes tailles particulaires à l’étude. Ces différences seraient reliées au dépôt des particules de Be dans les voies respiratoires et également à la capacité des voies respiratoires à les éliminer totalement ou partiellement. La clairance respiratoire est fonction, notamment, du site de déposition et du caractère soluble ou non des particules. Cette recherche aura également permis de démontrer que les souris C3H/HeJ représentent un bon modèle pour l’étude des effets toxicologiques et immunologiques d’une exposition au Be. De plus, nos résultats démontrent que la sévérité des lésions pulmonaires causées par le Be, tel que l’infiltration interstitielle de lymphocytes et la formation de granulomes non-caséeux, augmente avec le temps de résidence pulmonaire des particules de Be. Combinés à d’autres résultats, nos résultats contribueront à guider les actions de prévention relativement à l’exposition au Be, incluant éventuellement la révision de la valeur limite de l’exposition et possiblement l’établissement de valeurs limites en fonction de la forme chimique et de la taille des particules.

La ense??anza en M??laga durante la Restauraci??n (1874-1902)

Analizar y describir la estructura educativa de M??laga en este periodo. Estudiar la evoluci??n de los niveles de instrucci??n de la poblaci??n. Comprobar si existe relaci??n entre la estructura de la sociedad y la estructura de la ense??anza. Contribuir a perfilar la historia total de la educaci??n en Espa??a. La estructura de la ense??anza en M??laga en relaci??n con la estructura socio-econ??mica de la provincia. Dise??o ex post facto. Se establecen grupos de variables, unas referentes a la estructura socio econ??mica, otras a la estructura de la ense??anza y se estudian sus correlaciones y el distinto peso de las mismas en la realidad educativa de la provincia. Entre las variables referentes a la sociedad: demograf??a, econom??a, analfabetismo, la Iglesia, clases sociales. Variables referentes a la ense??anza: pol??tica educativa. Ense??anza Primaria: p??blica y privada, escuelas de p??rvulos, escuelas de adultos. Ense??anza Secundaria: p??blica y privada, ense??anzas t??cnicas y profesionales: Escuelas de Bellas Artes, Escuelas de Artes y Oficios, Escuelas de Comercio, Escuelas Normales. V??ase bibliograf??a. Bolet??n Oficial de la Provincia (BOP Ma). Bolet??n Eclesi??stico del Obispado (BEO Ma.) Actas Capitulares de los Ayuntamientos. Actas de las Juntas Provinciales y Locales de Instrucci??n P??blica. Archivos del Instituto Provincial y de las Escuelas Normales. Se comprueba la relaci??n existente entre la estructura de la sociedad y la estructura de la ense??anza. Se destaca que no se puede entender el subdesarrollo educativo de M??laga si no se considera su subdesarrollo econ??mico. Incongruencia entre los planteamientos te??ricos y la realidad. Aumentan las diferencias entre los porcentajes de analfabetismo de Espa??a y M??laga en sentido negativo para esta provincia. En M??laga hay un predominio casi total de la corriente 'tradicional' de la educaci??n frente a la corriente 'innovadora'. Se aprecia claramente una sociedad dividida en dos clases sociales bien diferenciadas -casi no existe clase media- y con una estructura educativa que responde a esta divisi??n y tiende a mantenerla. Se deja el camino abierto para otros trabajos que contribuyan a elaborar la historia de la educaci??n en Andaluc??a.

TL, OSL and ESR studies on beryllium oxide

Electron spin resonance (ESR) studies were carried out to identify the defect centres responsible for the thermoluminescence (TL) and optically stimulated luminescence (OSL) processes in BeO phosphor. Two defect centres were identified in irradiated BeO phosphor by ESR measurements, which were carried out at room temperature and these were assigned to an O(-) ion and Al(2+) centre. The O(-) ion (hole centre) correlates with the main 190 degrees C TL peak. The Al(2+) centre (electron centre), which acts as a recombination centre, also correlates to the 190 degrees C TL peak. A third centre, observed during thermal annealing studies, is assigned to an O(-) ion and is related to the high temperature TL at 317 degrees C. This centre also appears to be responsible for the observed OSL process in BeO phosphor. (c) 2010 Elsevier B.V. All rights reserved.

Footemineite, the Mn-analog of atencioite, from the Foote mine, Kings Mountain, Cleveland County, North Carolina, USA, and its relationship with other roscherite-group minerals

Footemineite, ideally Ca2Mn2+square Mn22+Be4(PO4)(6)(OH)(4)-6H(2)O, triclinic, is a new member of the roscherite group. It occurs on thin fractures crossing quartz-microcline-spodumene pegmatite at the Foote mine, Kings Mountain, Cleveland County, North Carolina, U.S.A. Associated minerals are albite, analcime, eosphorite, siderite/rhodochrosite, fairfieldite, fluorapatite, quartz, milarite, and pyrite. Footemineite forms prismatic to bladed generally rough to barrel-shaped crystals up to about 1.5 mm long and I mm in diameter. Its color is yellow, the streak is white, and the luster is vitreous to slightly pearly. Footemineite is transparent and non-fluorescent. Twinning is simple, by reflection, with twin boundaries across the length of the crystals. Cleavage is good on {0 (1) over bar1}) and {100}. Density (calc.) is 2.873 g/cm(3). Footemineite is biaxial (-), n(alpha) = 1.620(2), n(beta) = 1.627(2), n(gamma) = 1.634(2) (white light). 2V(obs) = 80 degrees, 2V(calc) = 89.6 degrees. Orientation: X boolean AND b similar to 12 degrees, Y boolean AND c similar to 15 degrees, Z boolean AND a similar to 15 degrees. Elongation direction is c, dispersion: r > v or r < v, weak. Pleochroism: beta (brownish yellow) > alpha = gamma (yellow). Mossbauer and IR spectra are given. The chemical composition is (EDS mode electron microprobe, Li and Be by ICP-OES, Fe3+:Fe2+ y Mossbauer, H2O by TG data, wt%): Li2O 0.23, BeO 9.54, CaO 9.43, SrO 0.23, BaO 0.24, MgO 0.18, MnO 26.16, FeO 2.77, Fe2O3 0.62, Al2O3 0.14, P2O5 36.58, SiO2 0.42, H2O 13.1, total 99.64. The empirical formula is (Ca1.89Sr0.03Ba0.02)Sigma(1.94)(Mn-0.90(2+)square(0.10))Sigma(1.00)(square 0.78Li0.17Mg0.05) Sigma(1.00)(Mn3.252+Fe0.432+ Fe0.093+Al0.03)Sigma(3.80) Be-4.30(P5.81Si0.08O24)[(OH)3.64(H2O)0.36]Sigma(4.00)center dot 6.00H(2)O . The strongest reflection peaks of the powder diffraction pattern [d, angstrom (1, %) (hkl)] are 9.575 (53) (010), 5.998 (100) (0 (1) over bar1), 4.848 (26) (021), 3.192 (44) (210), 3.003 (14) (0 (2) over bar2), 2.803 (38) ((1) over bar 03), 2.650 (29) ((2) over bar 02), 2.424 (14) (231). Single-crystal unit-cell parameters are a = 6.788(2), b = 9.972(3), c = 10.014(2) A, (x = 73.84(2), beta = 85.34(2), gamma = 87.44(2)degrees,V = 648.74 angstrom(3), Z = 1. The space group is P (1) over bar. Crystal structure was refined to R = 0.0347 with 1273 independent reflections (F > 2(5). Footemineite is dimorphous with roscherite, and isostructural with atencioite. It is identical with the mineral from Foote mine described as ""triclinic roscherite."" The name is for the Foote mine, type locality for this and several other minerals.