Browsing QFA_Articles by Author "42eef94d-9be5-4530-8b69-0b7e24908f52"
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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 ... -
alpha-Ag2-2xZnxWO4 (0 <= x <= 0.25) Solid Solutions: Structure, Morphology, and Optical Properties
Pereira, Paula; Santos, Clayane C.; Gouveia, Amanda; Ferrer, Mateus M.; Pinatti, Ivo M; Botelho, Gleice; Sambrano, Julio; Rosa, Ieda; Andres, Juan; Longo, Elson American Chemical Society (2017-06)A theoretical study was elaborated to support the experimental results of the Zn-doped α-Ag2WO4. Theses α-Ag2–2xZnxWO4 (0 ≤ x ≤ 0.25) solid solutions were obtained by coprecipitation method. X-ray diffraction data indicated ... -
Computational procedure to an accurate DFT simulation to solid state systems
Gomes, Eduardo O.; da Silva Lopes Fabris, Guilherme; Ferrer, Mateus M.; Motta, Fabiana Villela; Bomio, Mauricio; Andres, Juan; Longo, Elson; Sambrano, Julio Elsevier (2019-12)The density functional theory has become increasingly common as a methodology to explain the properties of crystalline materials because of the improvement in computational infrastructure and software development to perform ... -
Correlation between structural and electronic order-disorder effects and optical properties in ZnO nanocrystals
La Porta, Felipe A.; Andres, Juan; Vismara, M. V. G.; Graeff, C. F. O.; Sambrano, Julio; Li, Maximo Siu; Varela, José A.; Longo, Elson Royal Society of Chemistry (2014-10)The correlation between structural and electronic order–disorder effects in understanding the optical properties of flower-like ZnO nanocrystals synthesized by the microwave-assisted hydrothermal method at low temperatures ... -
Density Functional Theory Study on the Structural and Electronic Properties of Low Index Rutile Surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 Composite Systems
Beltran, Armando; Andres, Juan; Sambrano, Julio; Longo, Elson American Chemical Society (2008-08)The present study is concerned with the structural and electronic properties of the TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems. Periodic quantum mechanical method with density functional theory at the B3LYP level ... -
Experimental and theoretical approach of nanocrystalline TiO2 with antifungal activity
Longo, V. M.; Picon, Francini C.; Zamperini, Camila; Albuquerque, Anderson R.; Sambrano, Julio; Vergani, Carlos; Machado Maciel, Ana Lúcia; Andres, Juan; Hernandes, Antônio C.; Varela, José A.; Longo, Elson Elsevier (2013-07-09)Using a solvothermal method for this research we synthesized nanocrystalline titanium dioxide (nc-TiO2) anatase particles with a mean diameter of 5.4 nm and evaluated their potential antifungal effect against planktonic ... -
Laser/Electron Irradiation on Indium Phosphide (InP) Semiconductor: Promising Pathways to In Situ Formation of Indium Nanoparticles
Assis, Marcelo de; Guerra Macedo, Nadia; Machado, Thales Rafael; Ferrer, Mateus M.; Gouveia, Amanda; Cordoncillo, Eloisa; Torres-Mendieta, Rafael; Beltrán Mir, Héctor; Mínguez-Vega, Gladys; Leite, Edson R.; Sambrano, Julio; Andres, Juan; Longo, Elson Wiley (2018)In the current study, whether femtosecond laser and electron beam irradiation of indium phosphide (InP) are “green,” fast, and effective methods to produce metallic In nanoparticles is probed. High-resolution transmission ... -
Modeling the atomic-scale structure, stability, and morphological transformations in the tetragonal phase of LaVO4
Gouveia, Amanda; Ferrer, Mateus M.; Sambrano, Julio; Andres, Juan; Longo, Elson Elsevier (2016)In this communication, a systematic study of the surface structure, including energy management during morphological transformations of tetragonal phase of LaVO4 , has been carried out. For this study, we combined ... -
Pure and Ni2O3-decorated CeO2 nanoparticles applied as CO gas sensor: Experimental and theoretical insights
Amoresi, Rafael; Oliveira, Regiane; Cichetto Junior, Leonélio; Desimone, Paula Mariela; Aldao, Celso Manuel; Ponce, Miguel Adolfo; Gracia, Lourdes; Sambrano, Julio; Longo, Elson; Andres, Juan; Simões, Alexandre Elsevier (2022-01-29)In the present work, the structural, morphological and electrical properties of CeO2 nanoparticles with spherical and rod-like morphologies and rods decorated with Ni2O3 were investigated. Morphological, structural and ... -
Structural and optical properties of CaTiO3 perovskite-based materials obtained by microwave-assisted hydrothermal synthesis: An experimental and theoretical insight
Moreira, Mario Lucio; Paris, Elaine Cristina; Do Nascimento, G. S.; Longo, V. M.; Sambrano, Julio; Mastelaro, Valmor Roberto; Bernardi, Maria Inês B.; Andres, Juan; Varela, José A.; Longo, Elson Elsevier (2009)CaTiO3 powders were synthesized using both a polymeric precursor method (CTref) and a microwave-assisted hydrothermal (CTHTMW) method in order to compare the chemical and physical properties of the perovskite-based material ... -
Synthesis of wurtzite ZnS nanoparticles using the microwave assisted solvothermal method
La Porta, Felipe A.; Ferrer, Mateus M.; Santana, Yuri V.B. de; Raubach, Cristiane W.; Longo, V. M.; Sambrano, Julio; Longo, Elson; Andres, Juan; Li, Maximo Siu; Varela, José A. Elsevier (2013-04)In this article, we report the development of an efficient and rapid microwave assisted solvothermal (MAS) method to prepare wurtzite ZnS nanoparticles at 413 K using different precursors. The materials obtained were ... -
Theoretical study on the reaction mechanism of VO2 + with propyne in gas phase
Gracia, Lourdes; Polo Ortiz, Victoriano; Sambrano, Julio; Andres, Juan American Chemical Society (2008-02)Possible molecular mechanisms of the gas-phase ion/molecule reaction of VO2+ in its lowest singlet and triplet states (1A1/3A‘ ‘) with propyne have been investigated theoretically by density functional theory (DFT) methods. ... -
Thermodynamic and electronic study of Ga1−xMnxN films. A theoretical study
Gomes, M. C.; Leite, D. M. G.; Sambrano, Julio; Dias da Silva, J. H.; De Souza, A. R.; Beltran, Armando Elsevier (2011-05-14)Periodic slab calculations based on density functional theory were performed at the B3LYP level to gain insight into the surfaces of wurtzite GaN nanostructures. The (1010) and (1120) GaN surfaces are the most thermodynamically ... -
Toward an Understanding of Intermediate- and Short-Range Defects in ZnO Single Crystals. A Combined Experimental and Theoretical Study
Lima, R. C.; Macario, L .R.; Espinosa, J. W. M.; Longo, V. M.; Erlo, R.; Marana, N. L.; Sambrano, Julio; Dos Santos, M. L.; De Moura, Ana Paula; Pizani, Paulo Sergio; Andres, Juan; Longo, Elson; Varela, José A. American Chemical Society (2008-07)A joint use of experimental and theoretical techniques allows us to understand the key role of intermediate- and short-range defects in the structural and electronic properties of ZnO single crystals obtained by means of ... -
Zinc blende versus wurtzite ZnS nanoparticles: control of the phase and optical properties by tetrabutylammonium hydroxide
La Porta, Felipe A.; Andres, Juan; Li, Maximo Siu; Sambrano, Julio; Varela, José A.; Longo, Elson Royal Society of Chemistry (2014)The influence of tetrabutylammonium hydroxide on the phase composition (cubic zinc blende versus hexagonal wurtzite) of ZnS nanoparticles was studied. The ZnS nanoparticles were prepared by a microwaveassisted solvothermal ...