Electronic structure and properties of Cu2O

The structural and electronic properties of Cu2O have been investigated using the periodic Hartree-Fock method and a posteriori density-functional corrections. The lattice parameter, bulk modulus, and elastic constants have been calculated. The electronic structure of and bonding in Cu2O are analyzed and compared with x-ray photoelectron spectroscopy spectra, showing a good agreement for the valence-band states. To check the quality of the calculated electron density, static structure factors and Compton profiles have been calculated, showing a good agreement with the available experimental data. The effective electron and hole masses have been evaluated for Cu2O at the center of the Brillouin zone. The calculated interaction energy between the two interpenetrated frameworks in the cuprite structure is estimated to be around -6.0 kcal/mol per Cu2O formula. The bonding between the two independent frameworks has been analyzed using a bimolecular model and the results indicate an important role of d10-d10 type interactions between copper atoms.

Effects of atmospheric carbon dioxide fertilization on biomass and secondary metabolites of some plant species with pharmacological interes under greenhouse conditions

RESUMEN El aumento del CO2 atmosférico debido al cambio global y/o a las prácticas hortícolas promueve efectos directos sobre crecimiento vegetal y el desarrollo. Estas respuestas pueden ocurrir en ecosistemas naturales, pero también se pueden utilizar para aumentar la producción de algunas plantas y de algunos compuestos secundarios. El actual trabajo intenta estudiar los efectos del enriquecimiento atmosférico del CO2 bajo condiciones de invernadero en el crecimiento y la concentración y la composición de metabolitos secundarios de Taxus bacatta, Hypericum perforatum y Echinacea purpurea en condiciones ambientales mediterráneas. La fertilización del CO2 muestra perspectivas interesantes para la mejorara y aplicabilidad de técnicas hortícolas para aumentar productividad de plantas medicinales, a pesar de diferencias claras entre la especie. En general esta técnica promueve aumentos importantes y significativos en producción primaria y, en algunos casos, también en compuestos secundarios. Esto tiene una gran importancia hortícola porque la productividad a nivel de cosecha total aumenta, directamente porque se aumenta la concentración e indirectamente porque se aumenta la biomasa. SUMMARY The increase of atmospheric CO2 due to global change and/or horticultural practices promotes direct effects on plant growth and development. These responses may occur in natural ecosystems, but also can be used to increase the production of some plants and some secondary compounds. Present work tries to study the effects of atmospheric CO2 enrichment under greenhouse conditions on growth and in the concentration and composition of secondary metabolites of Taxus bacatta, Hypericum perforatum and Echinacea purpurea under Mediterranean environmental conditions. CO2 fertilization shows interesting perspectives to increase and improve horticultural techniques in order to increase plant medicinal productivity, in spite of clear differences among the species. In general this technique promotes important and significant increases in primary productivity and, in some cases, also in secondary compounds. This has a great horticultural relevance because the total productivity of this kind of products increase at crop level, directly because concentration is increased and /or indirectly because biomass is increased. RESUM L'augment del CO2 atmosfèric a causa del canvi global i/o a les pràctiques hortícoles promou efectes directes sobre creixement vegetal i el desenvolupament. Aquestes respostes poden ocórrer en ecosistemes naturals, però també es poden utilitzar per a augmentar la producció d'algunes plantes i d'alguns compostos secundaris. L'actual treball intenta estudiar els efectes de l'enriquiment atmosfèric del CO2 sota condicions d'hivernacle en el creixement i la concentració i la composició de metabòlits secundaris de Taxus bacatta, Hypericum perforatum i Echinacea purpurea en condicions ambientals mediterrànies. La fertilització del CO2 mostra perspectives interessants per a la millora i aplicabilitat de tècniques hortícoles per a augmentar productivitat de plantes medicinals, a pesar de diferències clares entre l'espècie. En general aquesta tècnica promou augments importants i significatius en producció primària i, en alguns casos, també en compostos secundaris. Això té una gran importància hortícola perquè la productivitat a nivell de collita total augmenta, directament perquè s'augmenta la concentració i indirectament perquè s'augmenta la biomassa.

Implementación de técnicas de estimación y sincronización para sistemas OFDM: aplicación directa sobre la implementación de la capa física del estándar DVB-T

El sistema de modulación ODFM es utilizado en diversas aplicaciones de banda ancha, tanto en comunicaciones por cable como en aplicaciones inalámbricas. Presenta numerosas ventajas frente a sistemas de banda ancha de portadora única ya que permite una alta eficiencia espectral, una fácil ecualización y una reducción del ISI. Por el contrario, presenta dificultades inherentes a su estructura, que son de vital importancia solventar, entre las cuales se encuentran los altos requisitos de sincronización. Este proyecto presenta métodos de sincronización de tiempo y frecuencia implementados y evaluados sobre una plataforma software basada en Matlab®, que recoge el sistema completo de transmisión basado fielmente en el estándar DVB-T. Tras una presentación de los principios de la modulación OFDM, en este documento se presenta un estudio detallado de este sistema de transmisión y su implementación, formando conjuntamente una plataforma de simulación para la evaluación de los estimadores implementados.

Alternativas tecnológicas para la recuperación y valorización del nitrógeno presente en los residuos orgánicos

La conciencia de los problemas asociados a la gestión de los residuos orgánicos y el interés por las oportunidades de su recuperación y valorización han ido tomando importancia en los últimos años, tanto en el campo de las deyecciones ganaderas como en el sector de las aguas residuales. Consecuentemente, las combinaciones tecnológicas que permitan cerrar los ciclos de los nutrientes y la recuperación energética han adquirido mayor importancia en la investigación así como en las nuevas normativas sectoriales. En este contexto se sitúa el trabajo realizado durante el periodo becado (octubre 2010 - noviembre 2011). En una primera etapa de estudio bibliográfico se identificaron i) el aumento de la eficiencia en el uso del nitrógeno en la agricultura y en la ganadería, ii) la reutilización del nitrógeno en los mismos ecosistemas agrícolas y iii) el tratamiento de las deyecciones para redistribuir el nitrógeno a zonas con poca disponibilidad, como las tres direcciones principales hacia las cuales se está focalizando el interés del sector agrícola. Se puso en marcha una planta piloto de stripping y absorción para estudiar la posibilidad de recuperar y valorizar el amoniaco presente en los purines en forma de solución amoniacal para la industria de fertilizantes. Los resultados obtenidos evidenciaron el rol fundamental de las características iníciales del substrato en el rendimiento global del proceso. En particular, elevados contenidos en materia orgánica resultaron en bajas eficiencias y en elevadas contaminaciones del producto obtenido. Finalmente, considerando sus potenciales ventajas tanto en la gestión de los residuos ganaderos como de las aguas residuales y focalizándose en las perdidas de nitrógeno se estudió un sistema descentralizado de separación de orina instalado en un centro de investigación. Los resultados preliminares permitieron caracterizar los principales procesos que ocurren en el sistema e identificar las posibles líneas futuras de investigación.

Generalized Multiobjective Multitree model solution using MOEA

In a previous paper a novel Generalized Multiobjective Multitree model (GMM-model) was proposed. This model considers for the first time multitree-multicast load balancing with splitting in a multiobjective context, whose mathematical solution is a whole Pareto optimal set that can include several results than it has been possible to find in the publications surveyed. To solve the GMM-model, in this paper a multi-objective evolutionary algorithm (MOEA) inspired by the Strength Pareto Evolutionary Algorithm (SPEA) is proposed. Experimental results considering up to 11 different objectives are presented for the well-known NSF network, with two simultaneous data flows

White luminescence from Si+ and C+ ion-implanted SiO2 films

The microstructural and optical analysis of SiO2 layers emitting white luminescence is reported. These structures have been synthesized by sequential Si+ and C+ ion implantation and high-temperature annealing. Their white emission results from the presence of up to three bands in the photoluminescence (PL) spectra, covering the whole visible spectral range. The microstructural characterization reveals the presence of a complex multilayer structure: Si nanocrystals are only observed outside the main C-implanted peak region, with a lower density closer to the surface, being also smaller in size. This lack of uniformity in their density has been related to the inhibiting role of C in their growth dynamics. These nanocrystals are responsible for the band appearing in the red region of the PL spectrum. The analysis of the thermal evolution of the red PL band and its behavior after hydrogenation shows that carbon implantation also prevents the formation of well passivated Si/SiO2 interfaces. On the other hand, the PL bands appearing at higher energies show the existence of two different characteristics as a function of the implanted dose. For excess atomic concentrations below or equal to 10%, the spectra show a PL band in the blue region. At higher doses, two bands dominate the green¿blue spectral region. The evolution of these bands with the implanted dose and annealing time suggests that they are related to the formation of carbon-rich precipitates in the implanted region. Moreover, PL versus depth measurements provide a direct correlation of the green band with the carbon-implanted profile. These PL bands have been assigned to two distinct amorphous phases, with a composition close to elemental graphitic carbon or stoichiometric SiC.

Frequency resolved admittance spectroscopy measurements on In0.52Al0.48As/InxGa1¿xAs/In0.52Al0.48As single quantum well structures

In this work a new admittance spectroscopy technique is proposed to determine the conduction band offset in single quantum well structures (SQW). The proposed technique is based on the study of the capacitance derivative versus the frequency logarithm. This method is found to be less sensitive to parasitic effects, such as leakage current and series resistance, than the classical conductance analysis. Using this technique, we have determined the conduction band offset in In0.52Al0.48As/InxGa1¿xAs/In0.52Al0.48As SQW structures. Two different well compositions, x=0.53, which corresponds to the lattice¿matched case and x=0.60, which corresponds to a strained case, and two well widths (5 and 25 nm) have been considered. The average results are ¿Ec=0.49±0.04 eV for x=0.53 and ¿Ec =0.51±0.04 eV for x=0.6, which are in good agreement with previous reported data.

Surface characterization techniques for determining the root-mean-square roughness and power spectral densities of optical components

Surface topography and light scattering were measured on 15 samples ranging from those having smooth surfaces to others with ground surfaces. The measurement techniques included an atomic force microscope, mechanical and optical profilers, confocal laser scanning microscope, angle-resolved scattering, and total scattering. The samples included polished and ground fused silica, silicon carbide, sapphire, electroplated gold, and diamond-turned brass. The measurement instruments and techniques had different surface spatial wavelength band limits, so the measured roughnesses were not directly comparable. Two-dimensional power spectral density (PSD) functions were calculated from the digitized measurement data, and we obtained rms roughnesses by integrating areas under the PSD curves between fixed upper and lower band limits. In this way, roughnesses measured with different instruments and techniques could be directly compared. Although smaller differences between measurement techniques remained in the calculated roughnesses, these could be explained mostly by surface topographical features such as isolated particles that affected the instruments in different ways.

Fifth-order cyclicity and organic matter contents relationship (Lower Eocene, Pyrenees)

The Upper Limestone Member of the Corones Formation of the Spanish Pyrenees consists of various units (Lower and Upper Foraminifera Units, Shale Unit, Cherty-ostracode Unit, Ostracode Unit and Chara-ostracode Unit) and offers strong facies and lateral thickness (20 to 80 m) variations. Detailed facies analyses, fifth-order cycles and organic geochemical determinations in the central domain of the Corones platform carbonates (Cherty-ostracode Unit), lower Eocene in age, were carried out to establish a case of close relationship between variations in organic matter productivity and cyclicity with annual period. The Cherty-ostracode Unit displays a continuous and pervasive fifth-order cyclicity, represented by 5 cycles. Each cycle consists of a lower part (mollusc facies) and an upper part (laminated ostracode facies). The calculated fifth-order cycle period ranges from about 17,000 to 28,000 years, which falls within the Milankovitch Band. Variations in organic matter content related to these carbonate cycles have been established. The lower mollusc facies members show a low organic carbon content and Hydrogen Index (HI) below 0.6% in weight and 261, respectively. By contrast, the upper laminated ostracode facies members show high organic carbon contents (up to 2% in weight) and high HI (between 164 and 373), and are also characterized by important silicification processes (the content in chert is up to 30%). The organic geochemistry resulting from these organic rich levels reflects a contribution of algal marine input.

Photonic characteristics of Langmuir-Blodgett self-assembled monolayers of colloidal silica particles

Monodispersed colloidal crystals based on silica sub-micrometric particles were synthesized using the Stöber-Fink-Bohn process. The control of nucleation and coalescence result in improved characteristics such as high sphericity and very low size dispersion. The resulting silica particles show characteristics suitable for self-assembling across large areas of closely-packed 2D crystal monolayers by an accurate Langmuir-Blodgett deposition process on glass, fused silica and silicon substrates. Due to their special optical properties, colloidal films have potential applications in fields including photonics, electronics, electro-optics, medicine (detectors and sensors), membrane filters and surface devices. The deposited monolayers of silica particles were characterized by means of FESEM, AFM and optical transmittance measurements in order to analyze their specific properties and characteristics. We propose a theoretical calculation for the photonic band gaps in 2D systems using an extrapolation of the photonic behavior of the crystal from 3D to 2D. In this work we show that the methodology used and the conditions in self-assembly processes are decisive for producing high-quality two-dimensional colloidal crystals by the Langmuir-Blodgett technique.

Study of spin polarized nuclear matter and finite nuclei with finite range simple effective interaction

The properties of spin polarized pure neutron matter and symmetric nuclear matter are studied using the finite range simple effective interaction, upon its parametrization revisited. Out of the total twelve parameters involved, we now determine ten of them from nuclear matter, against the nine parameters in our earlier calculation, as required in order to have predictions in both spin polarized nuclear matter and finite nuclei in unique manner being free from uncertainty found using the earlier parametrization. The information on the effective mass splitting in polarized neutron matter of the microscopic calculations is used to constrain the one more parameter, that was earlier determined from finite nucleus, and in doing so the quality of the description of finite nuclei is not compromised. The interaction with the new set of parameters is used to study the possibilities of ferromagnetic and antiferromagnetic transitions in completely polarized symmetric nuclear matter. Emphasis is given to analyze the results analytically, as far as possible, to elucidate the role of the interaction parameters involved in the predictions.

Coherent patterns and self-induced diffraction of electrons on a thin nonlinear layer

Electron scattering on a thin layer where the potential depends self-consistently on the wave function has been studied. When the amplitude of the incident wave exceeds a certain threshold, a soliton-shaped brightening (darkening) appears on the layer causing diffraction of the wave. Thus the spontaneously formed transverse pattern can be viewed as a self-induced nonlinear quantum screen. Attractive or repulsive nonlinearities result in different phase shifts of the wave function on the screen, which give rise to quite different diffraction patterns. Among others, the nonlinearity can cause self-focusing of the incident wave into a beam, splitting in two "beams," single or double traces with suppressed reflection or transmission, etc.

Influence of the (111) twinning on the formation of diamond cubic/diamond hexagonal heterostructures in Cu-catalyzed Si nanowires

The occurrence of heterostructures of cubic silicon/hexagonal silicon as disks defined along the nanowire (111) growth direction is reviewed in detail for Si nanowires obtained using Cu as catalyst. Detailed measurements on the structural properties of both semiconductor phases and their interface are presented. We observe that during growth, lamellar twinning on the cubic phase along the (111) direction is generated. Consecutive presence of twins along the (111) growth direction was found to be correlated with the origin of the local formation of the hexagonal Si segments along the nanowires, which define quantum wells of hexagonal Si diamond. Finally, we evaluate and comment on the consequences of the twins and wurtzite in the final electronic properties of the wires with the help of the predicted energy band diagram.

Simultaneous Evaluation of Intact Glucosinolates and Phenolic Compounds by UPLC-DAD-MS/MS in Brassica oleracea L. var. botrytis

A method for the simultaneous determination of intact glucosinolates and main phenolic compounds (flavonoids and sinapic acid derivatives) in Brassica oleracea L. var. botrytis was proposed. A simplified sample extraction procedure and a UPLC separation were carried out to reduce the total time of analysis. Brassica oleracea samples were added with internal standards (glucotropaeolin and rutin), and extracted with boiling methanol. Crude extracts were evaporated under nitrogen, redissolved in mobile phase and analyzed by UPLC with double detection (ESI--MRM for glucosinolates and flavonoids, and DAD for main sinapic acid derivatives). The proposed method allowed a satisfactory quantification of main native sinapic acid derivatives, flavonoids and glucosinolates with a reduced time of analysis.

Exponentially small splitting of separatrices in the perturbed McMillan map

The McMillan map is a one-parameter family of integrable symplectic maps of the plane, for which the origin is a hyperbolic fixed point with a homoclinic loop, with small Lyapunov exponent when the parameter is small. We consider a perturbation of the McMillan map for which we show that the loop breaks in two invariant curves which are exponentially close one to the other and which intersect transversely along two primary homoclinic orbits. We compute the asymptotic expansion of several quantities related to the splitting, namely the Lazutkin invariant and the area of the lobe between two consecutive primary homoclinic points. Complex matching techniques are in the core of this work. The coefficients involved in the expansion have a resurgent origin, as shown in [MSS08].