Ground- and excited-state properties of M-center oxygen vacancy aggregates in the bulk and the surface of MgO

Aggregates of oxygen vacancies (F centers) represent a particular form of point defects in ionic crystals. In this study we have considered the combination of two oxygen vacancies, the M center, in the bulk and on the surface of MgO by means of cluster model calculations. Both neutral and charged forms of the defect M and M+ have been taken into account. The ground state of the M center is characterized by the presence of two doubly occupied impurity levels in the gap of the material; in M+ centers the highest level is singly occupied. For the ground-state properties we used a gradient corrected density functional theory approach. The dipole-allowed singlet-to-singlet and doublet-to-doublet electronic transitions have been determined by means of explicitly correlated multireference second-order perturbation theory calculations. These have been compared with optical transitions determined with the time-dependent density functional theory formalism. The results show that bulk M and M+ centers give rise to intense absorptions at about 4.4 and 4.0 eV, respectively. Another less intense transition at 1.3 eV has also been found for the M+ center. On the surface the transitions occur at 1.6 eV (M+) and 2 eV (M). The results are compared with recently reported electron energy loss spectroscopy spectra on MgO thin films.

Electronic structure of a neutral oxygen vacancy in SrTiO3

The electronic structure of an isolated oxygen vacancy in SrTiO3 has been investigated with a variety of ab initio quantum mechanical approaches. In particular we compared pure density functional theory (DFT) approaches with the Hartree-Fock method, and with hybrid methods where the exchange term is treated in a mixed way. Both local cluster models and periodic calculations with large supercells containing up to 80 atoms have been performed. Both diamagnetic (singlet state) and paramagnetic (triplet state) solutions have been considered. We found that the formation of an O vacancy is accompanied by the transfer of two electrons to the 3d(z2) orbitals of the two Ti atoms along the Ti-Vac-Ti axis. The two electrons are spin coupled and the ground state is diamagnetic. New states associated with the defect center appear in the gap just below the conduction band edge. The formation energy computed with respect to an isolated oxygen atom in the triplet state is 9.4 eV.

Studies On Oxygen Minimum Layer In The Arabian Sea In Relation To The Oceanic Circulation

The thesis is divided into six chapters, with Further subdivisions.’ Chapter one has two sections. Section one deals with a general introduction, and section two,with the material and treatment of data For the present investigation. The second chapter concerns with the distribution of oxyty in the oxygen minimum layer and its topography during the southwest and northeast monsoons. The distribution of oxyty at various isanosteric surfaces within which the oxygen minimum layer lies during southwest and northeast monsoons and their topographies Form chapter three. In the fourth chapter the Flow pattern and its influence on the oxygen minimum layer are discussed. The fifth chapter presents the scatter diagrams of oxyty against temperature at the various isanosteric surfaces. The sixth chapter summarises the results of the investigation and presents the conclusions drawn therefrom

Studies On Bods And Dissolved Oxygen In The Kadinamkulam Kayal, Southern Kerala

This paper discusses the salient features associated with the variation in the BODs and dissolved oxygen concentration in the Kadinamkulam Kayal based on fortnightly data from two selected stations from October1987toSeptember1988.The BODs ranged from 5.76 to 24.39 mg/l in the surface water and from 4.96 to 22.60mg!1 in the bottom waterat station-l whereas at station-2, it ranged from 0 to 3.74mg/1 in the surface water and from 0 to 3.40 mg!l in the bottom water. The dissolved oxygen concentration ranged from 0 to 0.72 mglI in the surface water and from 0 to 0.42 mg!l in the bottom waterat station-I, At station-2 it ranged from 2.69 to 6.21mg!1 in the surface waterand from 1.97 to 5.74 mg!1 in the bottom water. The pre-monsoom period showed the highest BODsof 16.68mg!I while the monsoon period showed the lowest of 0.61 mg!I. The dissolved oxygen concentration reached its peak during the monsoon period (5.52 mg/I). Long spells of anoxic condition during the post and pre-monsoon periods was a characteristic feature of the retting zone

Raman and FTIR studies of the structural aspects of Nasicon-type crystals; AFeTi(PO4)3 [A ¼ Ca, Cd]

Raman and FTIR spectra of CaFeTi(PO4)3 and CdFeTi(PO4)3 are recorded and analyzed. The observed bands are assigned in terms of vibrations of TiO6 octahedra and PO4 tetrahedra. The symmetry of TiO6 octrahedra and PO4 tetrahedra is lowered from their free ion symmetry. The presence of Fe3+ ion disrupts the Ti–O–P–O–Ti chain and leads to the distortion of TiO6 octrahedra and PO4 tetrahedra. The PO4 3 tetrahedra in both crystals are linearly distorted. The covalency bonding factor of PO4 3 polyanion of both the crystals are calculated from the Raman spectra and compared to that of other Nasicon-type systems. The numerical values of covalency bonding factor indicates that there is a reduction in redox energy and cell voltage and is attributed to strong covalency of PO4 3 polyanionin

Das OEE-Protein 1 des Photosystem II (oxygen evolving enhancer) der Grünalge Scenedesmus obliquus besitzt Thioredoxin-Aktivität

Die Aminosäure-Sequenzierung an dem als "28 kDa-Thioredoxin f" beschriebenen Protein aus der Grünalge Scenedesmus obliquus hat gezeigt, dass dieses Protein mit dem als OEE bekannten Protein 1 aus dem Photosystem II identisch ist. Die früher postulierte Möglichkeit einer Fusion eines Thioredoxins mit einem Protein unbekannter Natur oder Insertion eines Thioredoxinfragments mit der typischen -Trp-Cys-Gly-Pro-Cys-Sequenz in ein solches Protein hat sich nicht bestätigt. Durch Anwendung einer auf das 33 kDa OEE-Protein ausgerichteten Präparationsmethode konnte gezeigt werden, dass das "28 kDa-Trx f" tatsächlich in den Thylakoidmembranen lokalisiert ist. Das Protein kann so innerhalb eines Tages in hoher Reinheit aus den Thylakoidmembranfragmenten eines Algenrohhomogenats isoliert werden; dabei bleibt die Fähigkeit des OEE-Proteins das chloroplastidäre Enzym Fructosebisphosphatase (FbPase) zu stimulieren erhalten. Mit gleichen Methoden wurden die Grünalgen Chlorella vulgaris und Chlamydomonas reinhardtii auf außergewöhnliche Proteine mit Trx-f Aktivität untersucht. Die hitze- und säurestabile Proteinfraktion aus Chlorella vulgaris enthält ein Protein mit vergleichbarer Molmasse von 26 kDa, das ähnlich wie in Scenedesmus eine Stimulation der chloroplastidären Fructosebisphosphatase zeigt. In dem hitze- und säurestabilen Proteinextrakt aus Chlamydomonas reinhardtii wird solche Aktivität nicht beobachtet. Eine Probe des rekombinanten, homogenen OEE-Proteins aus Spinat wurde auf Stimulation der chloroplastidären FbPase und NADPH-abhängigen Malatdehydrogenase (MDH) untersucht. Das Spinat OEE-Protein 1 zeigt mit diesen Enzymen keine Aktivität. Da das OEE-Protein 1 in Scenedesmus starke FbPase-Stimulation zeigt, die anderen Scenedesmus-Thioredoxine mit Molmassen von 12 kDa (Trx I und II) jedoch hohe Aktivität mit der zellulären Ribonucleotidreduktase zeigen, wird postuliert, dass das OEE-Protein die Funktion des Trx-f in vivo ersetzt.

Nuclear charge radii from X-ray transitions in muonic atoms of carbon, nitrogen and oxygen

Energies of muonic X-rays of the K-series of carbon, nitrogen and oxygen have been measured with an accuracy of about 15 eV. Root mean square radii of the nuclear charge distributions were deduced. The results 2.49±0.05 fm for carbon, 2.55 ±0.03 fm for nitrogen and 2.71 ±0.02 fm for oxygen are in good agreement at comparable accuracy with recent electron scattering data.

Concurrent Aggregates (CA): An Object-Oriented Language for Fine-Grained Message-Passing Machines

Fine-grained parallel machines have the potential for very high speed computation. To program massively-concurrent MIMD machines, programmers need tools for managing complexity. These tools should not restrict program concurrency. Concurrent Aggregates (CA) provides multiple-access data abstraction tools, Aggregates, which can be used to implement abstractions with virtually unlimited potential for concurrency. Such tools allow programmers to modularize programs without reducing concurrency. I describe the design, motivation, implementation and evaluation of Concurrent Aggregates. CA has been used to construct a number of application programs. Multi-access data abstractions are found to be useful in constructing highly concurrent programs.

Eloïsa (Paris ca. 1100- Paraclet 1163/1164). Monja, fundadora i abadessa del Paraclet (Xampanya. França)

Nota biogràfica pel Diccionari de Pedagogia, on s'analitza la vida i obra d'Eloïsa (Paris ca. 1100- Paraclet 1163/1164)

Modelo de sostenibilidad y competitividad para José A. Rodríguez & Cía. Ltda.

José A. Rodríguez & Cía. Ltda. es una empresa del sector de las Artes Gráficas en Bogotá que busca tener un mejoramiento constante en su productividad y eficiencia, por lo que se elaboro un modelo que genere ventajas competitivas implementando de el desarrollo sostenible

Efectos de la ventilación mecánica con heliox en niños y adolescentes con patología bronquial obstructiva

Evaluar si el Heliox reduce la resistencia en la vía aérea en niños y adolescentes con patología bronquial obstructiva que requieren ventilación mecánica. Materiales y Métodos: Estudio prospectivo observacional descriptivo en niños y adolescentes con patología bronquial obstructiva y ventilación mecánica con Fi02 ≤ 0,5. Medición de variables: resistencia, presión pico, presión media de la vía aérea, presión meseta, volumen corriente, autoPEEP, distensibilidad, PetCO2, ventilación de espacio muerto antes de inicio de heliox y a los 30 minutos, 2, 4, 6, 12, 18 y 24 horas y diariamente hasta suspenderlo por extubación o FiO2 > 0,5. Resultados: Resultados parciales, incluyó 9 pacientes encontrando descenso significativo de resistencia espiratoria a los 30 minutos (51,2 vs 32,3; p=0,0008 ), 2 horas ( 51,2 vs 33,4; p=0,0019) y 4 horas (51,2 vs 30,7; p=0,0012) así como de la resistencia inspiratoria a la hora 2 (48,6 vs 36,2; p = 0,013) y hora 4 (48,6 vs 30 ; p=0,004). Se observó tendencia al descenso de la PetCO2 que no fue significativa (52,3 vs 34,3: p=0,06). No se evidenció cambios en las variables; autoPEEP, presión pico, presión media de la vía aérea, distensibilidad, ventilación de espacio muerto, presión meseta y volumen corriente antes y después del inicio del Heliox. Conclusión: La ventilación mecánica con Heliox en niños con patología bronquial obstructiva parece ser que reduce de manera significativa la resistencia de la vía aérea, con tendencia al descenso de la PetC02. Se necesitan estudios prospectivos al menos observacionales analíticos que corroboren estos hallazgos.