Listar por autoría "f6f273f3-7404-47e0-8205-bda4031cce2e"
Mostrando ítems 1-20 de 188
-
A 3D platform for the morphology modulation of materials: first principles calculations on the thermodynamic stability and surface structure of metal oxides: Co3O4, α-Fe2O3, and In2O3
Ferrer, M. M.; Gouveia, Amanda; Gracia, Lourdes; Longo, Elson; Andres, Juan IOP Publishing (2016)Essentially, the exposed crystal planes of a given material, which primarily determine their morphology, tremendously affect its behavior. First principle calculations, based on the Wulff construction model and broken ... -
A Combined Experimental and Theoretical Study on the Formation of Ag Filaments on β-Ag 2 MoO 4 Induced by Electron Irradiation
Andres, Juan; Ferrer, Mateus M.; Gracia, Lourdes; Beltran, Armando; Longo, V. M.; Cruvinel, Guilherme Henrique; Tranquilin, R. L.; Longo, Elson Wiley-VCH Verlag (2015)A combined experimental and theoretical study is presented to understand the novel observed nucleation and early evolution of Ag fi laments on β-Ag 2 MoO 4 crystals, driven by an accelerated electron beam from an electronic ... -
A combined theoretical and experimental study of electronic structure and optical properties of β-ZnMoO4 microcrystals
Cavalcante, Laécio Santos; Moraes, E.; Almeida, M.A.P.; Dalmaschio, C.J.; Batista, N.C.; Varela, José A.; Longo, Elson; Siu Li, Maximo; Andres, Juan; Beltran, Armando Elsevier (2013)In this paper, a combined theoretical and experimental study on the electronic structure and photoluminescence (PL) properties of beta zinc molybdate ( -ZnMoO4) microcrystals synthesized by the hydrothermal method has ... -
A description of the formation and growth processes of CaTiO3 mesocrystals: a joint experimental and theoretical approach
Moreira, Mario Lucio; Bordin, José Rafael; Andres, Juan; Varela, José A.; Longo, Elson Royal Society of Chemistry (2020)In this paper, we report on a combined experimental and theoretical study conducted in order to rationalize the formation and growth mechanism of CaTiO3 mesocrystals through the microwave-assisted hydrothermal synthesis ... -
A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO3 (A = Mn, Fe, Ni) multiferroic materials
Ribeiro, Renan; Longo, Elson; Andres, Juan; de Lazaro, Sergio Ricardo Royal Society of Chemistry (2018)In order to achieve deep insight into the multiferroic behavior and electronic properties of intrinsic oxygen vacancies in ATiO3 (A = Mn, Fe, Ni), first-principles calculations based on hybrid density functional theory ... -
A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions
La Porta, Felipe A.; Gracia, Lourdes; Andres, Juan; Sambrano, Julio; Varela, José A.; Longo, Elson John Wiley & Sons (2014)A systematic first-principles investigation, by using the density functional formalism with the nonlocal B3LYP approximation including a long-range dispersion correction, has been performed to calculate the structural and ... -
A diagnosis approach for semiconductor properties evaluation from ab initio calculations: Ag-based materials investigation
da Silveira Lacerda, Luis Henrique; Longo, Elson; Andres, Juan; San-Miguel, Miguel A. Elsevier (2021-10-18)Ag-based semiconductors have been extensively employed as photocatalysts for several decades due to their excellent electronic properties, photochemical properties, and relatively low synthesis cost. In this work, the ... -
A joint computational and experimental study of a novel dioxomolybdenum(VI) complex bearing chiral N,N-dimethyllactamide ligand
Andres, Juan; Ronil Sensato, Fabricio; Bezerra Cass, Quezia; Rebelo Lopes, Bianca; Campos Lourenço, Tiago; Zukerman-Schpector, Julio; Tiekink, Edward R.T.; Longo, Elson Elsevier (2011)A new cis-dioxomolybdenum complex MoO2(DMLA)2 (DMLA = N,N-dimethyllactamide) has been synthesized and characterized by X-ray crystallography, H NMR and IR spectroscopies and electronic structure calculations at DFT/B3LYP ... -
A joint experimental and theoretical study on the electronic structure and photoluminescence properties of Al2(WO4)3 powders
Batista, F. M.C.; La Porta, Felipe A.; Gracia, Lourdes; Cerdeiras, E.; Mestres, L.; Siu Li, Maximo; Batista, N.C.; Andres, Juan; Longo, Elson; Cavalcante, Laécio Santos Elsevier (2015-02)In this paper, aluminum tungstate Al2(WO4)3 powders were synthesized using the co-precipitation method at room temperature and then submitted to heat treatment processes at different temperatures (100, 200, 400, 800, and ... -
A Joint Experimental and Theoretical Study on the Nanomorphology of CaWO4 Crystals
Longo, V. M.; Gracia, Lourdes; Stroppa, Daniel G.; Cavalcante, Laécio Santos; Orlandi, Marcelo; Ramírez, Antonio J.; Leite, Edson R.; Andres, Juan; Beltran, Armando; Varela, José A.; Longo, Elson ACS (2011-08)By the joint use of experimental techniques such as field emission scanning electron microscopy (FEG-SEM), transmission electron microscopy (TEM), and high resolution transmission electron microscopy (HR-TEM) and ab initio ... -
A novel approach to obtain highly intense self-activated photoluminescence emissions in hydroxyapatite nanoparticles
Machado, Thales Rafael; Sczancoski, Júlio César; Beltrán Mir, Héctor; Costa Nogueira, Içamira; Siu Li, Maximo; Andres, Juan; Cordoncillo, Eloisa; Longo, Elson Elsevier (2017-05)Defect-related photoluminescence (PL) in materials have attracted interest for applications including near ultraviolet (NUV) excitable light-emitting diodes and in biomedical field. In this paper, hydroxyapatite [Ca10(PO4)6(OH)2] ... -
A novel ozone gas sensor based on one-dimensional (1D) α-Ag2WO4 nanostructures
Da Silva, Luis F.; Catto, Ariadne C.; Avansi, Waldir; Cavalcante, Laécio Santos; Andres, Juan; Aguir, Khalifa; Mastelaro, Valmor Roberto; Longo, Elson Royal Society of Chemistry (2014-01)This paper reports on a new ozone gas sensor based on α-Ag2WO4 nanorod-like structures. Electrical resistance measurements proved the efficiency of α-Ag2WO4 nanorods, which rendered good sensitivity even for a low ozone ... -
A relationship between structural and electronic order–disorder effects and optical properties in crystalline TiO2 nanomaterials
Silva Junior, E.; La Porta, Felipe A.; Liu, M.S.; Andres, Juan; Varela, José A.; Longo, Elson Royal Society of Chemistry (2015)The focus of this paper is on the analysis of the structural and electronic order–disorder effects at long, medium and short ranges of titanium dioxide (TiO2) nanoparticles synthesized by the sol–gel process followed by ... -
A scalable electron beam irradiation platform applied for allotropic carbon transformation
De Campos da Costa, Joao Paulo; Teodoro , Vinícius; Assis, Marcelo de; Bettini, Jefferson; Andres, Juan; Pereira do Carmo, Joao Paulo; Longo, Elson Elsevier (2021-04-15)The design of solid-state materials whose properties and functions can be manipulated in a controlled manner by the application of electron beam irradiation is important in modern materials chemistry and physics. In this ... -
A Tale of Reactive Oxygen Species on the Ag3PO4(110) Surface
Lipsky, Felipe; da Silveira Lacerda, Luis Henrique; Gracia, Lourdes; G Foschiani, Beatriz; Assis, Marcelo de; Oliva, Mónica; Longo, Elson; Andres, Juan; San-Miguel, Miguel A. American Chemical Society (2023-12-07)Herein, we report a study of Ag3PO4 microcrystals in the accomplishment of their enhanced degradation process and bactericidal activity. Based on experimental results and density functional theory free energy profiles, we ... -
A theoretical study on the photoluminescence of SrTiO<sub>3</sub>
Gracia, Lourdes; Andres, Juan; Longo, V. M.; Varela, José A.; Longo, Elson Elsevier (2010)This Letter deals with the assignment of photoluminescence (PL) emission spectra of SrTiO<sub>3</sub>. Ideal and distorted structures of SrTiO <sub>3</sub> model systems have been selected to localize and characterize at ... -
Acetone gas sensor based on α-Ag2WO4 nanorods obtained via a microwaveassisted hydrothermal route
Da Silva, Luis F.; Catto, Ariadne C.; Avansi, Waldir; Cavalcante, Laécio Santos; Mastelaro, Valmor Roberto; Andres, Juan; Aguir, Khalifa; Longo, Elson Elsevier (2016)This manuscript addresses the synthesis of one-dimensional (1D) α-Ag2WO4 nanorod-like structures via a microwave-assisted hydrothermal method to be used as an acetone gas sensor. The nanorods showed excellent gas-sensing ... -
Ag Nanoparticles/AgX (X=Cl, Br and I) Composites with Enhanced Photocatalytic Activity and Low Toxicological Effects
Assis, Marcelo de; Groppo Filho, Francisco C.; Pimentel, Dayene S.; Gouveia, Amanda; Tassia F. D., Castro; Fukushima, Hirla C. S.; Foggi, Camila Cristina; da Costa, João P. C.; Borra, Ricardo Carneiro; Andres, Juan; Longo, Elson Wiley (2020-04-23)Periodic structures induced by electron irradiation are a unique phenomenon when electron beams irradiate on the surface of some materials. These periodic structures have potential for technological applications. However, ... -
Ag Nanoparticles/α-Ag2WO4 Composite Formed by Electron Beam and Femtosecond Irradiation as Potent Antifungal and Antitumor Agents
Assis, Marcelo de; Robeldo, Thaiane; Foggi, Camila Cristina; Kubo, A.M.; Mínguez-Vega, Gladys; Cordoncillo, Eloisa; Beltrán Mir, Héctor; Torres-Mendieta, Rafael; Andres, Juan; Oliva, Mónica; Vergani, Carlos; Barbugli, P.A.; Camargo, E.R.; Borra, Ricardo Carneiro; Longo, Elson Nature Research (2019)The ability to manipulate the structure and function of promising systems via external stimuli is emerging with the development of reconfigurable and programmable multifunctional materials. Increasing antifungal and antitumor ... -
Ag2WO4 as a multifunctional material: Fundamentals and progress of an extraordinarily versatile semiconductor
Gouveia, Amanda; Alvarez Roca, Roman; Guerra Macedo, Nadia; Cavalcante, Laécio Santos; Longo, Elson; San-Miguel, Miguel A.; Altomare, Angela; DA SILVA, GILMAR SILVÉRIO; Andres, Juan Elsevier (2022-11-18)Silver tungstate (Ag2WO4) based materials are intensively studied because of their unique chemical and physical properties. Ag2WO4 polymorphs present discrete and intrinsically complex architectures due to a multifaceted ...