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The determination of the optical band gap energy ( E g ) is important for optimization of the generation of electron/hole pairs in semiconductor materials under illumination. For this purpose, the classical theory proposed by Kubelka and Munk (K-M) has been largely employed for the study of amorphous and polycrystalline materials. In this paper, the authors demonstrate, step by step, how to use the K-M function and apply it thoroughly to the determination of the E g of TiO2 semiconductor powder (pressed at different thicknesses) from diffuse reflectance spectroscopy (DRS) measurements. For the sample thicknesses 1–4 mm, E g values of 3.12–3.14 eV were obtained. With this work it is envisaged a clarification to the procedure of determination of the E g from the K-M theory and DRS data, since some drawbacks, and misconceptions have been identified in the recent literature. In particular, the widely used practice of determining the E g of a material directly from the K-M function is found to be inadequate.

Coherence is a major caveat in quantum computing. While phonons and electrons are weakly coupled in a glass, topological insulators strongly depend on the electron-phonon coupling. Knowledge of the electron−phonon interaction at conducting surfaces is relevant from a fundamental point of view as well as for various applications, such as two-dimensional and quasi-1D superconductivity in nanotechnology. Similarly, the electron−phonon interaction plays a relevant role in other transport properties e.g., thermoelectricity, low-dimensional systems as layered Bi and Sb chalcogenides, and quasi-crystalline materials. Glass-electrolyte ferroelectric energy storage cells exhibit self-charge and self-cycling related to topological superconductivity and electron-phonon coupling; phonon coherence is therefore important. By recurring to ab initio molecular dynamics, it was demonstrated the tendency of the Li3ClO, Li2.92Ba0.04ClO, Na3ClO, and Na2.92Ba0.04ClO ferroelectric-electrolytes to keep phonon oscillation coherence for a short lapse of time in ps. Double-well energy potentials were obtained while the electrolyte systems were thermostatted in a heat bath at a constant temperature. The latter occurrences indicate ferroelectric type behavior but do not justify the coherent self-oscillations observed in all types of cells containing these families of electrolytes and, therefore, an emergent type phenomenon where the full cell works as a feedback system allowing oscillations coherence must be realized. A comparison with amorphous SiO2 was performed and the specific heats for the various species were calculated.

A new white pigment made out of nano-structured non-crystalline aluminum phosphate was recently launched as an industrial product. Pigment opacifying properties are not intrinsic to aluminum phosphate but they arise as the result of a rare hollow particle nano-structure. This is in turn derived from the core-and-shell structure of amorphous aluminum phosphate precipitated under well-defined conditions. The new pigment is a product of the often neglected chemistry of non-crystalline ionic solids that can probably be a rich source of new successful products. The text describes a short account of the R&D activities, from the initial ideas to the present.

A study on optimization of bath parameters for electrodeposition of Fe-W-B alloys from plating baths containing ammonia and citrate is reported. A 2³ full factorial design was successfully employed for experimental design analysis of the results. The corrosion resistance and amorphous character were evaluated. The bath conditions obtained for depositing the alloy with good corrosion resistance were: 0.01 M iron sulfate, 0.10 M sodium tungstate and 0.60 M ammonium citrate. The alloy was deposited at 12% current efficiency. The alloy obtained had Ecorr -0.841 V and Rp 1.463 x 10(4) Ohm cm². The deposit obtained under these conditions had an amorphous character and no microcracks were observed on its surface. Besides this, the bath conditions obtained for depositing the alloy with the highest deposition efficiency were: 0.09 M iron sulfate, 0.30 M sodium tungstate and 0.50 M ammonium citrate. The alloy was deposited at 50% current efficiency, with an average composition of 34 wt% W, 66 wt% Fe and traces of boron. The alloy obtained had Ecorr -0.800 V and Rp 1.895 x 10³ Ohm cm². Electrochemical corrosion tests verified that the Fe-W-B alloy deposited under both conditions had better corrosion resistance than Fe-Mo-B.

A comparison between silica by acid leaching of rice husk (RH) and silica obtained from thermal treatment of rice husk ash (RHA) is presented. The best leaching results were obtained using 10% hydrochloric acid followed by washing with water. The alternative method, calcination of RHA at 700 oC for 6 h followed by grinding for 80 min, was more effective. Silica obtained from RH was about 97% amorphous, had a 17.37 µm mean particle size, and a specific surface area of 296 m2/g. On the other hand, for silica obtained from RHA the values were about 95% amorphous material 0.68 µm, and 81 m2/g.

Atualmente, há muito interesse no desenvolvimento de materiais nanocristalinos e amorfos, que apresentem alta resistência mecânica combinada com boa ductilidade, abrindo grandes perspectivas tecnológicas para o processamento desses materiais. Devido a sua versatilidade, as ligas amorfas têm mostrado ter propriedades que podem ser utilizadas em diversas áreas, como em memórias de computadores, aplicações em vários tipos de transformadores para potência e usos eletrônicos. A técnica para obter as ligas amorfas utilizada nesse trabalho foi a de solidificação rápida a partir do estado líquido, por melt spinning. O processamento das fitas foi efetuado em duas etapas, inicialmente foi realizado a fusão da liga por indução magnética, posteriormente, a liga foi submetida a nova refusão para melhorar a homogeneização e, em seguida, produziu-se a fita metálica amorfa, utilizando uma taxa de resfriamento em torno de 10³°C/s. Durante o processamento, a fita obtida apresentou-se amorfa e com uma espessura em torno de 25µm. Now, there is a lot of interest in the development of nanocrystalline and amorphous materials, that present high mechanical resistance combined with good ductility, opening great technological perspectives for the processing these of materials. Due to its versatility, the amorphous alloys have been showing to have properties that can be used in several areas, as in memory of computers, applications in several types of transformers for potency and electronic uses. The technique used to obtain of amorphous alloys in this work, it went to of rapid solidification starting from the liquid state, for melt spinning. The processing of the ribbons of was made in two stages, initially the coalition of the alloy was accomplished by magnetic induction, later on, the alloy was submitted the new remelting to improve the homogenizationand soon after, the amorphous metallic ribbon was produced, used of the high cooling rate, around 10³°C/s. During the processing, the obtained ribbon came amorphous and with a thickness around 25µm.

A grande maioria dos estudos fotoluminescentes foram realizados com materiais cristalinos, cuja emissão ocorre em temperaturas criogênicas, limitando a aplicação destes materiais. Por sua vez, determinados sólidos com alta densidade de defeitos (amorfos), como titanatos, tungstatos, zirconatos, entre outros, apresentam fotoluminescência à temperatura ambiente, semelhante à do silício amorfo. Essa descoberta levou à necessidade de se desenvolver novos modelos para explicar o comportamento desses materiais, mais adequados ao estudo desses materiais. Esta revisão tem como objetivo explicar os resultados de fotoluminescência, utilizando uma abordagem teórico-experimental, com base nas recentes pesquisas desta propriedade em óxidos amorfos. The majority of the studies about photoluminescence had been carried out with crystalline materials, whose emission occurs at cryogenic temperatures, limiting the application of these materials. In turn, some amorphous solids, as titanates, tungstates, zirconates, among others, present photoluminescence at room temperature, seemed with silicon. This discovery led to the necessity of developing new models to explain the behavior of these materials. This revision intends to elucidate the results on photoluminescence, using a theoretical-experimental treatment, on the basis of the recent researches of this property in amorphous oxides.

Submitted by Guilherme Lemeszenski (guilherme@nead.unesp.br) on 2013-08-22T19:02:39Z No. of bitstreams: 1 S0366-69132004000100007.pdf: 756880 bytes, checksum: 2d59f297ecad1f83617672645e066fd0 (MD5) Made available in DSpace on 2013-08-22T19:02:39Z (GMT). No. of bitstreams: 1 S0366-69132004000100007.pdf: 756880 bytes, checksum: 2d59f297ecad1f83617672645e066fd0 (MD5) Previous issue date: 2004-03-01 Made available in DSpace on 2013-09-30T20:03:46Z (GMT). No. of bitstreams: 2 S0366-69132004000100007.pdf: 756880 bytes, checksum: 2d59f297ecad1f83617672645e066fd0 (MD5) S0366-69132004000100007.pdf.txt: 26426 bytes, checksum: a2d285a7eb93b1bea832a3accbf9ac83 (MD5) Previous issue date: 2004-03-01 Submitted by Vitor Silverio Rodrigues (vitorsrodrigues@reitoria.unesp.br) on 2014-05-20T15:16:22Z No. of bitstreams: 2 S0366-69132004000100007.pdf: 756880 bytes, checksum: 2d59f297ecad1f83617672645e066fd0 (MD5) S0366-69132004000100007.pdf.txt: 26426 bytes, checksum: a2d285a7eb93b1bea832a3accbf9ac83 (MD5) Made available in DSpace on 2014-05-20T15:16:22Z (GMT). No. of bitstreams: 2 S0366-69132004000100007.pdf: 756880 bytes, checksum: 2d59f297ecad1f83617672645e066fd0 (MD5) S0366-69132004000100007.pdf.txt: 26426 bytes, checksum: a2d285a7eb93b1bea832a3accbf9ac83 (MD5) Previous issue date: 2004-03-01 Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Discutiu-se a fotoluminescência para o tungstato de cálcio amorfo, observada à temperatura ambiente. Verificou-se que há concordância entre os resultados experimentais e teóricos. Neste trabalho foram simuladas as estruturas cristalinas e amorfas do tungstato de cálcio (CaWO4), comparando-se as respectivas estruturas eletrônicas. Os resultados dos cálculos teóricos indicam a formação de novos níveis de energia na banda de valência e de condução do amorfo. Estes níveis eletrônicos extras são os responsáveis pela formação da cauda na curva do espectro de absorção. Correspondentemente, medidas experimentais de absorção óptica mostraram a presença da cauda, com relação ao espectro do cristalino. Desta forma, pode-se interpretar a formação da cauda, como sendo associada aos defeitos promovidos na estrutura desordenada do material amorfo. We discuss the nature of visible photoluminescence at room temperature in amorphous calcium tungstate taking into account the results of recent experimental and quantum mechanical theoretical studies. Our investigation of the electronic structure involved the use of first-principle molecular calculations to simulate the variation of the electronic structure in the calcium tungstate crystalline phase, which is known to have a direct band gap, and we also made an in-depth examination of amorphous calcium tungstate. The results of our theoretical calculations of amorphous calcium tungstate indicate that the formation of threefold coordination in the amorphous system may introduce delocalized electronic levels in the HOMO (highest occupied molecular orbital) and the LUMO (lowest unoccupied molecular orbital). These delocalized electronics levels are related to the formation of a tail in the absorbency spectrum curve. The results indicate that amorphous calcium tungstate has the conduction band near the band gap dominated by Ca states contribution. Experimental optical absorption measurements showed the presence of a tail. These results are interpreted by the nature of these exponential optical edges and tails, associated with defects promoted by the disordered structure of the amorphous material. We associate them with delocalized states in the band gap. Universidade Federal de S. Carlos Departamento de Química CMDMC-LIEC Universidade Federal da Paraíba DCEN CFP UNESP Instituto de Química Universidade Federal de S. Carlos Rod Departamento de Física Universidade Federal da Paraíba DQ CCEN UNESP Instituto de Química

A layered matrix, alpha-VOPO4.2H2O was used as host species to produce a VOPO4.dimethylacetamide intercalation compound. The oxovanadium matrix and the synthesized hybrid were characterized by elemental analysis, infrared spectroscopy, thermogravimetry, X-ray diffractometry and SEM microscopy. The X-ray diffraction patterns show that the VOPO4.dimethylacetamide compound is amorphous, but can be turned lamellar after a solubilization-crystallization process. The SEM micrographs obtained for the VOPO4-dimethylacetamide hybrid matrix show that the microstructure of VOPO4.2H2O is changed after reaction, with a delamination of the oxovanadium matrix.

Este trabalho teve por objetivo analisar o efeito dos conteúdos de matéria orgânica e de ferro cristalino e amorfo na reflectância espectral de solos tropicais ocorrentes no Brasil, pela utilização de um espectrorradiômetro em condições de laboratório, na faixa espectral entre 400 e 2500 nm. Os solos estudados foram: a) Nitossolo Vermelho, designado como TR (Typic Argiudoll); b) Latossolo Vermelho Eutroférrico, LR (Typic Eutrorthox); c) Argissolo Vermelho, PE (Typic Argiudoll); d) Latossolo Vermelho, LE (Typic Haplortox), sudividido em três categorias de acordo com a textura; e) Neossolo Quartzarênico, AQ (Ty.pic Quartzipsamment) e f) Argissolo Vermelho-Amarelo, PV (Typic Paleudalf). Foram coletadas amostras superficiais e subsuperficiais, e analisadas quanto a características químicas, físicas e mineralógicas. As amostras de terra receberam quatro tratamentos químicos de dissolução seletiva: a) Testemunha; b) H2O2 para remoção de matéria orgânica; c) H2O2 + Oxalato Ácido de Amônio para remoção de matéria orgânica e de ferro amorfo; d) H2O2 e Ditionito-Citrato-Bicarbonato de Sódio para remoção de matéria orgânica, de ferro amorfo e de ferro cristalino. Esses tratamentos foram comparados utilizando suas respectivas curvas espectrais e simulação de dados do sensor TM (Thematic Mapper)/Landsat. A remoção da matéria orgânica promoveu aumento da reflectância em todo o espectro analisado, para todos os solos. A remoção da matéria orgânica e do ferro amorfo causou aumento geral da reflectância para todos os solos, mas sem modificar o formato das curvas espectrais. A remoção do ferro cristalino provocou aumento da reflectância na região inicial do espectro (até 1.000 nm), mas não nas regiões intermediárias (entre 1.000 e 1.900 nm) e final do espectro (acima de 1.900 nm). O ferro cristalino mostrou-se responsável pelas concavidades formadas em 400 nm e em 850nm. Os dados orbitais simulados mostraram que é possível discriminar diferenças relativas à matéria orgânica e às formas de ferro. O uso de radiometria de laboratório mostrou-se uma técnica rápida, não destrutiva, e pouco exigente em preparo para analisar feições de absorção por ferro e efeitos de matéria orgânica em curvas especiais de solos. The influence of organic matter and amorphous and crystalline iron contents on the reflectance (400 to 2500 nm) of various soils was evaluated. Studied soils were Typic Argiudoll (TR), Typic Eutrorthox (LR), Typic Argiudoll (PE), Typic Haplortox (LE), Typic Quartzipsamment (AQ), and Typic Paleudalf (PV). Surface and subsurface soil samples were used in four conditions: a) as sampled; b) after removal of organic matter; c) after removal of the organic matter and the amorphous iron; and d) after removing organic matter and amorphous iron and crystalline iron. Reflectance factor was acquired from 400 nm to 2.450 nm and TM/Landsat spectral bands were simulated. Removal of organic and amorphous iron caused an overall increase of the reflectance along the spectrum, for all soils. Removal of crystalline iron caused the reflectance to increase in the first portion of the spectrum (400 to 1.000 nm), but not in intermediate (1.000 to 1.900 nm) and final portion of the spectrum (after 1.900 nm). Crystalline iron was responsible for concavities in the spectral region near 400 nm and 850 nm. Use of laboratory spectroradiometry proved to be a fast, non-destructive, and easy-to-prepare technique for analyzing absorption features caused by organic matter and iron forms in soils.

Os espectros no infravermelho próximo (NIR) dos polímeros amorfos poliestireno (PS), poli(metacrilato de metila) (PMMA) e policarbonato (PC) foram estudados. A tentativa de atribuição das bandas harmônicas e de combinação dos modos vibracionais do PS, PMMA e PC foi realizada baseando-se na teoria de modos locais e pelo uso do método matemático de ajuste de curvas. A correção de anarmonicidade e freqüência mecânica foi determinada em um gráfico de Birge-Sponer. Uma correção de anarmonicidade de 57 e 58 cm-1 foi obtida para os modos de estiramento dos grupos CH2 e CH do PS; 59 e 9 cm-1 para os modos de estiramento dos grupos CH3 e CO do PMMA e 53, 59 e 10 cm-1 para os modos de estiramento dos grupos CH, CH3 e CO do PC, respectivamente. The near-infrared (NIR) spectra of the amorphous polymers polystyrene (PS), poly(methyl methacrylate) (PMMA), and polycarbonate (PC) have been studied. The tentative assignment of the overtone and combination frequencies is made using the curve fitting calculations and the local mode theory. Anharmonicity correction and mechanical frequency were determined from a Birge-Sponer plot. A tentative assignment of stretch overtone frequency of CH2 and CH functional groups of PS; CH3 and CO functional groups of PMMA and CH, CH3 and CO functional groups of PC has been made. An anharmonicity correction of 57 and 58 cm-1 was obtained for CH2 and CH stretch modes of PS; 59 and 9 cm-1 for CH3 and CO stretch modes of PMMA and 53, 59 and 10 cm-1 for CH, CH3 and CO stretch modes of PC, respectively.