Análise teórica da interação de CO, CO2 e NH3 com ZnO

This paper presents a study of the interaction of small molecules with ZnO surfaces by means of theoretical methods. The AM1 semi-empirical method was used for optimizing the geometric parameters of adsorbed molecules. The optimized AM1 structures were used in the calculations of the ab initio RHF method with the 3-21G* basis set. The interaction of CO, CO2 and NH3 molecules were studied with (ZnO)22 and (ZnO)60 cluster models. We have analyzed the interaction energy, SCF orbital energies, Mulliken charges and the density of states (DOS).

A broadband leptonic model for gamma-ray emitting microquasars

Observational and theoretical studies point to microquasars (MQs) as possible counterparts of a significant fraction of the unidentified gamma-ray sources detected so far. At present, a proper scenario to explain the emission beyond soft X-rays from these objects is not known, nor what the precise connection is between the radio and the high-energy radiation. We develop a new model where the MQ jet is dynamically dominated by cold protons and radiatively dominated by relativistic leptons. The matter content and power of the jet are both related with the accretion process. The magnetic field is assumed to be close to equipartition, although it is attached to and dominated by the jet matter. For the relativistic particles in the jet, their maximum energy depends on both the acceleration efficiency and the energy losses. The model takes into account the interaction of the relativistic jet particles with the magnetic field and all the photon and matter fields. Such interaction produces significant amounts of radiation from radio to very high energies through synchrotron, relativistic Bremsstrahlung, and inverse Compton (IC) processes. Variability of the emission produced by changes in the accretion process (e.g. via orbital eccentricity) is also expected. The effects of the gamma-ray absorption by the external photon fields on the gamma-ray spectrum have been taken into account, revealing clear spectral features that might be observed. This model is consistent to the accretion scenario, energy conservation laws, and current observational knowledge, and can provide deeper physical information of the source when tested against multiwavelength data.

Óxidos de ferro magnéticos de um tufito da região do Alto Paranaíba, MG

The Mössbauer analysis along with the structural Rietveld refinement based on powder X-ray data for the magnetic fraction (saturation magnetization, sigma = 19 J T-1 kg-1) separated from a tuffite material from Alto Paranaíba, state of Minas Gerais, Brazil, reveal that a (Ti, Mg)-rich maghemite (deduced sigma = 17 J T-1 kg-1) and, for the first time observed in this lithodomain, magnesioferrite (characteristic sigma = 21 J T-1 kg-1) respond for the magnetization of the rock material. Consistent models for the ionic distribution in these iron-rich spinel structures are proposed.

Preparação de eletrodos opticamente transparentes

A simple experiment for the preparation of transparent conducting glass electrodes by deposition of pure and fluorine doped SnO2 films is described. This procedure was tested in the undergraduate inorganic course at IQ-UNICAMP. The success in achieving a conducting layer was easily checked using the standard probes of a volt-ohm meter. The optical transmittance and thickness were studied by UV-vis spectrophotometry. To discuss the experimental results we place significant emphasis on molecular orbital and energy band model theories. The undergraduate students can also discuss the concepts related to the electronic properties of solids and to interesting new materials, such as transparent conducting films, which are the subject of significant current research and technological applications.

20 Myr of eccentricity paced lacustrine cycles in the Cenozoic Ebro Basin

Long-period orbital forcing is a crucial component of the major global climate shifts during the Cenozoic as revealed in marine pelagic records. A complementary regional perspective of climate change can be assessed from internally drained lake basins, which are directly affected by insolation and precipitation balance. The Ebro Basin in northeastern Iberia embraces a 20 Myr long continuous sedimentary record where recurrent expansions and retractions of the central lacustrine system suggest periodic shifts of water balance due to orbital oscillations. In order to test climatic (orbital) forcing a key-piece of the basin, the Los Monegros lacustrine system, has been analyzed in detail. The cyclostratigraphic analysis points to orbital eccentricity as pacemaker of short to long-term lacustrine sequences, and reveals a correlation of maxima of the 100-kyr, 400-kyr and 2.4-Myr eccentricity cycles with periods of lake expansion. A magnetostratigraphy-based chronostratigraphy of the complete continental record allows further assessing long-period orbital forcing at basin scale, a view that challenges alternate scenarios where the stratigraphic architecture in foreland systems is preferably associated to tectonic processes. We conclude that while the location of lacustrine depocenters reacted to the long-term tectonic-driven accommodation changes, shorter wavelenght oscillations of lake environments, still million-year scale, claims for a dominance of orbital forcing. We suggest a decoupling between (tectonic) supply-driven clastic sequences fed from basin margins and (climatic) base level-driven lacustrine sequences in active settings with medium to large sediment transfer systems.

Materiais magnéticos baseados em diferentes zeólitas para remoção de metais em água

In this work the adsorption features of zeolites (NaY, Beta, Mordenite and ZSM-5) have been combined with the magnetic properties of iron oxides in a composite to produce a magnetic adsorbent. These magnetic composites can be used as adsorbents for contaminants in water and subsequently removed from the medium by a simple magnetic process. The magnetic zeolites were characterized by XRD, magnetization measurements, chemical analyses, N2 adsorption isotherms and Mössbauer spectroscopy. These magnetic adsorbents show remarkable adsorption capacity for metal ion contaminants in water.

Síntese e caracterização de nanocompósitos Ni: SiO2 processados na forma de filmes finos

We have produced nanocomposite films of Ni:SiO2 by an alternative polymeric precursor route. Films, with thickness of ~ 1000 nm, were characterized by several techniques including X-ray diffraction, scanning electron microscopy, atomic force microscopy, flame absorption atomic spectrometry, and dc magnetization. Results from the microstructural characterizations indicated that metallic Ni-nanoparticles with average diameter of ~ 3 nm are homogeneously distributed in an amorphous SiO2 matrix. Magnetization measurements revealed a blocking temperature T B ~ 7 K for the most diluted sample and the absence of an exchange bias suggesting that Ni nanoparticles are free from an oxide layer.

The trouble with resonance energies: a Hückel theory topic

Resonance energies are shown to be quasithermodynamic in character. Hence, they are generally unsuitable as bases for anticipating kinetic stabilities. Examples are provided, leading to the conclusion that those who intend the word 'aromatic' to mean chemically unreactive, need to carry out full Hückel calculations in order to rank hydrocarbons using the frontier orbital energies.

Morphological and Magnetic Properties of Superparamagnetic Carbon-Coated Fe Nanoparticles Produced by Arc Discharge.

Spherical carbon coated iron particles of nanometric diameter in the 5-10 nm range have been produced by arc discharge at near-atmospheric pressure conditions (using 5-8·10 4 Pa of He). The particles exhibit a crystalline dense iron core with an average diameter 7.4 ± 2.0 nm surrounded by a sealed carbon shell, shown by transmission electron microscopy (TEM), selected-area diffrac- tion (SAED), energy-dispersive X-ray analysis (STEM-EDX) and electron energy loss spectroscopy (EELS). The SAED, EDX and EELS results indicate a lack of traces of core oxidized phases showing an efficient protection role of the carbon shell. The magnetic properties of the nanoparticles have been investigated in the 5-300 K temperature range using a superconducting quantum interference device (SQUID). The results reveal a superparamagnetic behaviour with an average monodomain diameter of 7.6 nm of the nanoparticles. The zero field cooled and field cooled (ZFC-FC)magnetization curves show a blocking temperature (TB)at room temperature very suitable for biomedical applications (drug delivery, magnetic resonance imaging-MRI-, hyperthermia).

Ionospheric tomography using GNSS reflections

In this paper, we report a preliminary analysis of the impact of Global Navigation Satellite System Reflections (GNSS-R) data on ionospheric monitoring over the oceans. The focus will be on a single polar Low Earth Orbiter (LEO) mission exploiting GNSS-R as well as Navigation (GNSS-N) and Occultation (GNSS-O) total electron content (TEC) measurements. In order to assess impact of the data, we have simulated GNSS-R/O/N TEC data as would be measured from the LEO and from International Geodesic Service (IGS) ground stations, with an electron density (ED) field generated using a climatic ionospheric model. We have also developed a new tomographic approach inspired by the physics of the hydrogen atom and used it to effectively retrieve the ED field from the simulated TEC data near the orbital plane. The tomographic inversion results demonstrate the significant impact of GNSS-R: three-dimensional ionospheric ED fields are retrieved over the oceans quite accurately, even as, in the spirit of this initial study, the simulation and inversion approaches avoided intensive computation and sophisticated algorithmic elements (such as spatio-temporal smoothing). We conclude that GNSS-R data over the oceans can contribute significantly to a Global/GNSS Ionospheric Observation System (GIOS). Index Terms Global Navigation Satellite System (GNSS), Global Navigation Satellite System Reflections (GNSS-R), ionosphere, Low Earth Orbiter (LEO), tomography.

Families of periodic horseshoe orbits in the restricted three-body problem

We compute families of symmetric periodic horseshoe orbits in the restricted three-body problem. Both the planar and three-dimensional cases are considered and several families are found.We describe how these families are organized as well as the behavior along and among the families of parameters such as the Jacobi constant or the eccentricity. We also determine the stability properties of individual orbits along the families. Interestingly, we find stable horseshoe-shaped orbit up to the quite high inclination of 17◦

Quantum magnetic deflagration in Mn12 acetate

We report controlled ignition of magnetization reversal avalanches by surface acoustic waves in a single crystal of Mn12 acetate. Our data show that the speed of the avalanche exhibits maxima on the magnetic field at the tunneling resonances of Mn12. Combined with the evidence of magnetic deflagration in Mn12 acetate [Y. Suzuki et al., Phys. Rev. Lett. 95, 147201 (2005)], this suggests a novel physical phenomenon: deflagration assisted by quantum tunneling.

Compósitos magnéticos baseados em hidrotalcitas para a remoção de contaminantes aniônicos em água

In this work the adsorption features of hydrotalcites (Al, Mg- CO3) and the magnetic properties of iron oxides have been combined in a composite to produce a magnetic adsorbent. These magnetic composites can be used as adsorbents for anionic contaminants in water and subsequently removed from the medium by a simple magnetic process. The magnetic hydrotalcites were characterized by XRD, magnetization measurements, N2 adsorption isotherms and Mössbauer spectroscopy. These magnetic adsorbents show remarkable adsorption capacity for anionic contaminants in water.

Efeito das interações hiperconjugativas na constante de acoplamento ¹J CH da hexametilenotetramina e do adamantano: estudo teórico e experimental

The objective of this work was to determine the influence of hyperconjugative interactions on the ¹J CH coupling constant for hexamethylenetetramine (1) and adamantane (2). For this end, theoretical and experimental ¹J CH were obtained and hyperconjugative interactions were investigated using NBO. It was observed, theoretically and experimentally, that ¹J CH in 1 is 20 Hz larger than in 2, mainly due to the nN®s*C-H hyperconjugative interaction. This interaction occurs only in 1, with an energy of 9.30 kcal mol-1. It increases the s-character of the carbon atom in the C-H bond and the occupancy of the sigma*C-H orbital in (1).

Magnetic and transport properties of II-V diluted magnetic semiconductors doped with manganese and nickel

This thesis is devoted to investigations of three typical representatives of the II-V diluted magnetic semiconductors, Zn1-xMnxAs2, (Zn1-xMnx)3As2 and p-CdSb:Ni. When this work started the family of the II-V semiconductors was presented by only the compounds belonging to the subgroup II3-V2, as (Zn1-xMnx)3As2, whereas the rest of the materials mentioned above were not investigated at all. Pronounced low-field magnetic irreversibility, accompanied with a ferromagnetic transition, are observed in Zn1-xMnxAs2 and (Zn1-xMnx)3As2 near 300 K. These features give evidence for presence of MnAs nanosize magnetic clusters, responsible for frustrated ground magnetic state. In addition, (Zn1-xMnx)3As2 demonstrates large paramagnetic response due to considerable amount of single Mn ions and small antiferromagnetic clusters. Similar paramagnetic system existing in Zn1-xMnxAs2 is much weaker. Distinct low-field magnetic irreversibility, accompanied with a rapid saturation of the magnetization with increasing magnetic field, is observed near the room temperature in p- CdSb:Ni, as well. Such behavior is connected to the frustrated magnetic state, determined by Ni-rich magnetic Ni1-xSbx nanoclusters. Their large non-sphericity and preferable orientations are responsible for strong anisotropy of the coercivity and saturation magnetization of p- CdSb:Ni. Parameters of the Ni1-xSbx nanoclusters are estimated. Low-temperature resistivity of p-CdSb:Ni is governed by a hopping mechanism of charge transfer. The variable-range hopping conductivity, observed in zero magnetic field, demonstrates a tendency of transformation into the nearest-neighbor hopping conductivity in non-zero magnetic filed. The Hall effect in p-CdSb:Ni exhibits presence of a positive normal and a negative anomalous contributions to the Hall resistivity. The normal Hall coefficient is governed mainly by holes activated into the valence band, whereas the anomalous Hall effect, attributable to the Ni1-xSbx nanoclusters with ferromagnetically ordered internal spins, exhibits a low-temperature power-law resistivity scaling.