Browsing QFA_Articles by Author "7593d3f0-cbdf-4ee6-8061-b288746e230d"
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Computational Chemistry Meets Experiments for Explaining the Geometry, Electronic Structure, and Optical Properties of Ca10V6O25
Teixeira, Mayara Mondego; Oliveira, Regiane; Carvalho de Oliveira, Marisa; Ribeiro, Renan; de Lazaro, Sergio Ricardo; Li, Maximo Siu; Chiquito, Adenilson J.; Gracia, Lourdes; Andres, Juan; Longo, Elson American Chemical Society (2018-11)In this paper, we present a combined experimental and theoretical study to disclose, for the first time, the structural, electronic, and optical properties of Ca10V6O25 crystals. The microwave-assisted hydrothermal (MAH) ... -
Connecting the surface structure, morphology and photocatalytic activity of Ag2O: An in depth and unified theoretical investigation
Ribeiro, Renan; Carvalho de Oliveira, Marisa; Bomio, Mauricio; de Lazaro, Sergio Ricardo; Andres, Juan; Longo, Elson Elsevier (2020-04-15)The surface morphology of the materials is known to have significant influence on the overall photocatalytic performance. Therefore, identifying the corresponding electronic structures associated with the surface redox ... -
Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO3:Eu3+
Carvalho de Oliveira, Marisa; Ribeiro, Renan; Gracia, Lourdes; de Lazaro, Sergio Ricardo; Assis, Marcelo de; Oliva, Mónica; Rosa, Ieda; Do Carmo Gurgel, Maria Fernanda; Longo, Elson; Andres, Juan Royal Society of Chemistry (2018)In this study, we present a combined experimental and theoretical study of the geometry, electronic structure, morphology, and photoluminescence properties of CaZrO3:Eu3+ materials. The polymeric precursor method was ... -
Experimental and theoretical study to explain the morphology of CaMoO4 crystals
Oliveira, F.K.F.; Carvalho de Oliveira, Marisa; Gracia, Lourdes; Tranquilin, R. L.; Paskocimas, C. A.; Motta, F. V.; Longo, Elson; Andres, Juan; Bomio, M. R. D. Elsevier (2018-03)CaMoO4 crystals were prepared by a controlled co-precipitation method and processed in a domestic microwave-assisted hydrothermal system with two different surfactants (ethyl 4-dimethylaminobenzoate and 1,2,4,5-benzenete ... -
First principle investigation of the exposed surfaces and morphology of β-ZnMoO4
Ribeiro, Renan; Carvalho de Oliveira, Marisa; Gama de Sousa, Alexsandro; Bomio, Mauricio; Motta, Fabiana Villela; Gracia, Lourdes; de Lazaro, Sergio Ricardo; Longo, Elson; Andres, Juan AIP Publishing (2019-12-17)Crystal shape is a critical determinant of the physical and chemical properties of crystalline materials; hence, it is the challenge of controlling the crystal morphology in a wide range of scientific and technological ... -
In Situ Growth of Bi Nanoparticles on NaBiO3, delta-, and beta-Bi2O3 Surfaces: Electron Irradiation and Theoretical Insights
Assis, Marcelo de; Carvalho de Oliveira, Marisa; Machado, Thales Rafael; Guerra Macedo, Nadia; Costa, João Paulo C.; Gracia, Lourdes; Andres, Juan; Longo, Elson American Chemical Society (2019-02-04)Herein, we present a combined experimental and theoretical study of the in situ growth of Bi nanoparticles on NaBiO3, δ-, and β-Bi2O3 surfaces mediated by the electron beam of a high-resolution transmission electron ... -
Luminescence and structural properties of Ca1-xZrO3:Eux: An experimental and theoretical approach
Assis, Marcelo de; Carvalho de Oliveira, Marisa; Gouveia, Amanda; Ribeiro , Lara Kelly; Rosa, Ieda; Ribeiro, Renan; Andres, Juan; Longo, Elson Sao Paulo State University. Institute of Chemistry (2022-04-11)The influence of Eu3+ cations in the host matrix of CaZrO3 was investigated by analyzing its luminescence and structural properties. The Ca1-xZrO3:Eux crystals (x = 0.01, 0.02, 0.04, and 0.08 mol%) were obtained by a simple ... -
Mechanism of photoluminescence in intrinsically disordered CaZrO3 crystals: First principles modeling of the excited electronic states
Carvalho de Oliveira, Marisa; Gracia, Lourdes; Assis, Marcelo de; Rosa, Ieda; Do Carmo Gurgel, Maria Fernanda; Longo, Elson; Andres, Juan Elsevier (2017-10)CaZrO3 (CZO) powders obtained by the polymeric precursor method at 400 °C, and then, the samples were annealed at different temperatures (400, 600, 800, and 1000 °C) and characterized by X-ray diffraction, Raman and ... -
Synthesis and morphological transformation of BaWO4 crystals: Experimental and theoretical insights
Carvalho de Oliveira, Marisa; Gracia, Lourdes; Costa Nogueira, Içamira; Do Carmo Gurgel, Maria Fernanda; Rivas Mercury, José Manuel; Longo, Elson; Andres, Juan Elsevier (2016)BaWO4 crystals have been obtained by a co-precipitation method, and their structures were characterized by X-ray diffraction and Rietveld refinement techniques, while field emission scanning electron microscopy was utilized ...