Visualitza QFA_Articles per autoria "44c04da1-1e4c-4765-8124-ee6b007deb89"
Ara mostrant els elements 1-11 d 11
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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 ... -
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 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 ... -
An experimental and theoretical investigation on the optical and photocatalytic properties of ZnS nanoparticles
La Porta, Felipe A.; Nogueira, A. E.; Gracia, Lourdes; Pereira, W. S.; Botelho, Gleice; Mulinari, Tatiana A.; Andres, Juan; Longo, Elson Elsevier (2017-04)From the viewpoints of materials chemistry and physical chemistry, crystal structure directly determines the electronic structure and furthermore their optical and photocatalytic properties. Zinc sulfide (ZnS) nanoparticles ... -
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 ... -
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 ... -
Microwave-hydrothermal synthesis of single-crystalline Co3O4 spinel nanocubes
Mulinari, Tatiana A.; La Porta, Felipe A.; Andres, Juan; Cilense, Mário; Varela, José A.; Longo, Elson The Royal Society of Chemistry (2013-07-29)An efficient microwave-hydrothermal (MAH) method has been developed for the synthesis of highly crystalline Co3O4 spinel nanocubes via beta-Co(OH)(2) without any surfactant assistance. The structure and surface chemical ... -
Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X = Br, Cl, F)
Cormanich, Rodrigo A.; Santiago, Régis T.; La Porta, Felipe A.; Freitas, Matheus P.; Rittner, Roberto; Cunha, Elaine F. F. da; Andres, Juan; Longo, Elson; Ramalho, Teodorico C. Taylor & Francis (2015)We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX and CH3X…HX (X = Br, Cl and F) dimers using ab initio MP2/aug-cc-pVTZ calculations in the framework of the quantum theory ... -
Structural and electronic analysis of the atomic scale nucleation of Ag on α-Ag2WO4 induced by electron irradiation
Andres, Juan; Gracia, Lourdes; González Navarrete, Patricio; Longo, V. M.; Avansi, Waldir; Volanti, Diogo P.; Ferrer, Mateus M.; Lemos, Pablo S.; La Porta, Felipe A.; Hernandes, Antônio C.; Longo, Elson Nature Publishing Group (2014-06)In this work, we utilise a combination of theory, computation and experiments to understand the early events related to the nucleation of Ag filaments on α-Ag2WO4 crystals, which is driven by an accelerated electron beam ... -
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 ... -
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 ...