Listar por autoría "51552bbe-b4a9-4411-8f7a-776f24593bc9"
Mostrando ítems 21-40 de 86
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Effects of chemical substitution on the structural and optical properties of α-Ag 2− 2x Ni x WO 4 (0≤ x≤ 0.08) solid solutions.
Da Silva Pereira, Wyllamanney; Meneghetti Ferrer, Mateus; Botelho, Gleice; Gracia, Lourdes; Costa Nogueira, Içamira; Pinatti, Ivo M; Rosa, Ieda; de Almeida La Porta, Felipe; Andres, Juan; Longo, Elson Royal Society of Chemistry (2016)In this work, we investigated the effects of chemical substitution on the structural, electronic, and optical properties of α-Ag2−2xNixWO4 (0 ≤ x ≤ 0.08) solid solutions prepared by a facile microwave-assisted hydrothermal ... -
Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations
Andres, Juan; Gracia, Lourdes; Gouveia, Amanda; Meneghetti Ferrer, Mateus; Longo, Elson IOP Publishing (2015)Morphology is a key property of materials. Owing to their precise structure and morphology, crystals and nanocrystals provide excellent model systems for joint experimental and theoretical investigations into surface-related ... -
Efficient Ni and Fe doping process in ZnO with enhanced photocatalytic activity: A theoretical and experimental investigation
Lemos, Samantha; Lima Rezende, Thaís Karine de; Assis, Marcelo de; da Costa Romeiro, Fernanda; Alves Peixoto, Diego; de Oliveira Gomes, Eduardo; Marques Jacobsen, Gabriel; Daldin Teodoro, Marcio; Gracia, Lourdes; Ferrari, Jefferson; Longo, Elson; Andres, Juan; Lima, Renata C Elsevier Ltd. (2022-08-01)Zn1-xNixO and Zn1-xFexO structures were synthesized by the microwave-assisted hydrothermal method. The best photocatalytic degradation of rhodamine B (RhB) and 4-nitrophenol (4-NP) were achieved by the Zn0.96Ni0.04O and ... -
Electronic structure and magnetic properties of FeWO4 nanocrystals synthesized by the microwave-hydrothermal method
Cavalcante, Laécio Santos; Morilla-Santos, C.; Lisboa Filho, Paulo N.; Beltran, Armando; Andres, Juan; Gracia, Lourdes; Longo, Elson; Almeida, M.A.P. Elsevier (2012)This communication reports that FeWO4 nanocrystals were successfully synthesized by the microwave-hydrothermal method at 443 K for 1 h. The structure and shape of these nanocrystals were characterized by X-ray diffraction, ... -
Elucidating the real-time Ag nanoparticle growth on a-Ag2WO4 during electron beam irradiation: experimental evidence and theoretical insights
Da Silva Pereira, Wyllamanney; Andres, Juan; Gracia, Lourdes; San-Miguel, Miguel A.; da Silva, Edison; Longo, Elson; Longo, V. M. Royal Society of Chemistry (2015)Why and how Ag is formed when electron beam irradiation takes place on α-Ag2WO4 in a vacuum transmission electron microscopy chamber? To find an answer, the atomic-scale mechanisms underlying the formation and growth of ... -
Experimental and theoretical investigation of ThGeO4 at high pressure
Errandonea, Daniel; Kumar, Rhavi S.; Gracia, Lourdes; Beltran, Armando; Achary, S. N.; Tyagi, Alchilesh. K. American Physical Society (2009)We report here the combined results of angle-dispersive x-ray diffraction experiments performed on ThGeO4 up to 40 GPa and total-energy density-functional theory calculations. Zircon-type ThGeO4 is found to undergo a ... -
Experimental and Theoretical Study of Bi2O2Se Under Compression
Pereira, André L. J.; Santamaría Pérez, D.; Ruiz-Fuertes, J.; Manjón, F. J.; Cuenca-Gotor, V. P.; Vilaplana, Rosario; Gomis Hilario, Óscar; Popescu, Catalin; Muñoz, Alfonso; Rodríguez Hernández, P.; Segura García del Río, Alfredo; Gracia, Lourdes; Beltran, Armando; Ruleova, P.; Drasar, C.; Sans, Juan A. American Chemical Society (2018-04)We report a joint experimental and theoretical study of the structural, vibrational, elastic, optical, and electronic properties of the layered high-mobility semiconductor Bi2O2Se at high pressure. A good agreement between ... -
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 on the Structure, Optical Properties, and Growth of Metallic Silver Nanostructures in Ag3PO4
Botelho, Gleice; Sczancoski, Júlio César; Andres, Juan; Gracia, Lourdes; Longo, Elson American Chemical Society (2015-02)Theoretical and experimental studies were performed on the structure, optical properties, and growth of silver nanostructures in silver phosphate (Ag3PO4). This material was synthesized by the coprecipitation method and ... -
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 ... -
Facet-dependent photocatalytic and antibacterial properties of a-Ag2WO4 crystals: combining experimental data and theoretical insights
Alvarez Roca, Roman; Sczancoski, Júlio César; Nogueira, Içamira C.; Fabbro, Maria T.; Alves, H. C.; Gracia, Lourdes; Santos, Luís P. S.; De Sousa, C. P.; Andres, Juan; Luz Jr, Geraldo; Longo, Elson; Cavalcante, Laécio Santos Royal Society of Chemistry (2015-05)In this paper, we have combined the various experimental results and first-principles calculations with a new and interesting discussion to explain the photocatalytic and antibacterial activities of α-Ag2WO4 crystals, which ... -
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 ... -
First-Principles Study of Pressure-Induced Phase Transitions and Electronic Properties of Ag2MoO4
Beltran, Armando; Gracia, Lourdes; Longo, Elson; Andres, Juan American Chemical Society (2014-01)We have performed a systematic first-principles investigation by using the density functional formalism with the nonlocal B3LYP approximation to calculate structural and electronic properties as well as phase transitions ... -
First-Principles Study on Polymorphs of AgVO3: Assessing to Structural Stabilities and Pressure-Induced Transitions
Beltran, Armando; Gracia, Lourdes; Andres, Juan; Longo, Elson American Chemical Society (2017-11)In this paper, we present a comprehensive theoretical study, based on density-functional theory calculations, and which focuses on the structural and electronic properties of silver vanadium oxide (AgVO3) in the monoclinic ... -
Formation of Ag Nanoparticles on β‑Ag2WO4 through Electron Beam Irradiation: A Synergetic Computational and Experimental Study
Alvarez Roca, Roman; Gouveia, Amanda; Lemos, Pablo S.; Gracia, Lourdes; Andres, Juan; Longo, Elson American Chemical Society (2016)In the present work, a combined theoretical and experimental study was performed on the structure, optical properties, and growth of Ag nanoparticles in metastable β- Ag2WO4 microcrystals. This material was synthesized ... -
Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first-principles calculations
Andres, Juan; Gouveia, Amanda; Gracia, Lourdes; Longo, Elson; Faccin, Giovani M.; da Silva, Edison; Henrique Pereira, Douglas; San-Miguel, Miguel A. Wiley (2017-12)The formation of Ag nanoparticles is currently a topic subject to a great deal of research because they are excellent materials with many technological applications. Recently, the formation of Ag nanoparticles on α‐Ag2WO4 ... -
High-pressure study of the behavior of mineral barite by x-ray diffraction
Santamaría Pérez, D.; Gracia, Lourdes; Garbarino, G.; Beltran, Armando; Chulia-Jordan, Raquel; Gomis Hilario, Óscar; Errandonea, Daniel; Ferrer Roca, Chantal María; Martínez García, Domingo; Segura García del Río, Alfredo American Physical Society (2011-08-02)In this paper, we report the angle-dispersive x-ray diffraction data of barite, BaSO4 , measured in a diamond-anvil cell up to a pressure of 48 GPa, using three different fluid pressure-transmitting media (methanol-ethanol ... -
Identifying and explaining vibrational modes of sanbornite (low- BaSi2O5) and Ba5Si8O21: A joint experimental and theoretical study
de Oliveira Gomes, Eduardo; Moulton, Benjamin; Rodrigues da Cunha, Thiago; Gracia, Lourdes; Pizani, Paulo Sergio; Andres, Juan Elsevier (2021)We report here the analysis of vibrational properties of the sanbornite (low-BaSi2O5) and Ba5Si8O21 using theoretical and experimental approaches, as well as results of high temperature experiments up to 1100-1150 ̊C. ... -
Identifying and rationalizing the morphological, structural, and optical properties of β-Ag2MoO4 microcrystals, and the formation process of Ag nanoparticles on their surfaces: combining experimental data and first-principles calculations
Fabbro, Maria T.; Saliby, Carla; Rios, Larissa R.; La Porta, Felipe A.; Gracia, Lourdes; Li, Maximo Siu; Andres, Juan; Santos, Luís P. S.; Longo, Elson IOP Publishing (2015-11)We present a combined theoretical and experimental study on the morphological, structural, and optical properties of β-Ag2MoO4 microcrystals. β-Ag2MoO4 samples were prepared by a co-precipitation method. The nucleation and ... -
In situ Formation of Metal Nanoparticles through Electron Beam Irradiation: Modeling Real Materials from First-Principles Calculations
Andres, Juan; Longo, Elson; Gouveia, Amanda; Costa, João Paulo C.; Gracia, Lourdes; Oliveira, M. C. OMICS International (2018-06)Advances in electron-matter studies, based on the irradiation of the electron beam in the transmission electron microscopy or field emission-scanning electron microscope on materials represents a preferred external physical ...