Search results for "Wulff construction"
showing 10 items of 10 documents
Structure, morphology and photoluminescence emissions of ZnMoO4: RE 3+=Tb3+ - Tm3+ - X Eu3+ (x = 1, 1.5, 2, 2.5 and 3 mol%) particles obtained by the…
2018
Made available in DSpace on 2018-12-11T17:36:34Z (GMT). No. of bitstreams: 0 Previous issue date: 2018-06-25 Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Ministerio de Economía y Competitividad ZnMoO4 and ZnMoO4: RE3+ = 1% Tb3+, 1% Tm3+, x Eu3+ (x = 1, 1.5, 2, 2.5 and 3 mol%) particles were prepared by a sonochemical method. The influence of the dopant content on photoluminescent behavior was investigated. The X-ray diffraction results confirmed the formation of the α-ZnMoO4 phase with a triclinic crystalline structure. The influence of th…
Thiolate Adsorption on Au(hkl) and Equilibrium Shape of Large Thiolate-covered Gold Nanoparticles
2013
The adsorption of thiolates on Au surfaces employing density-functional-theory calculations has been studied. The dissociative chemisorption of dimethyl disulfide (CH3S−SCH3) on 14 different Au(hkl) is used as a model system. We discuss trends on adsorption energies, bond lengths, and bond angles as the surface structure changes, considering every possible Au(hkl) with h, k, l ≤ 3 plus the kinked Au(421). Methanethiolate (CH3S-) prefers adsorption on bridge sites on all surfaces considered; hollow and on top sites are highly unfavourable. The interface tensions for Au(hkl)-thiolate interfaces is determined at low coverage. Using the interface tensions in a Wulff construction method, we cons…
Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO3:Eu3+
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 employed to synthesize CaZrO3:Eu3+ crystals, while density functional theory calculations were performed to determine the geometrical and electronic properties of CaZrO3:Eu3+ in its ground and excited electronic states (singlet and triplet). The results were combined with X-ray diffraction (XRD) measurements to elucidate the local structural changes induced by the introduction of Eu3+ in the crystal lattice. This process results in the formation of intermediate levels in the ba…
Experimental and theoretical study to explain the morphology of CaMoO4 crystals
2018
Abstract CaMoO 4 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-benzenetetracarboxylic dianhydride). The corresponding structures were characterized by X-ray diffraction and Rietveld refinement techniques, Fourier transform infrared spectroscopy, ultraviolet–visible absorption spectroscopy, and photoluminescence measurements. Field emission scanning electron microscopy was used to investigate the morphology of the as-synthesized aggregates. The structure, the surface stability of the (001), (112), (100), (110), (101), and (111) surfaces…
Uncovering the metastable γ-Ag2WO4 phase: a joint experimental and theoretical study
2017
The synthesis of metastable solid phases is a pivotal starting point for innovative materials research. Here, we report the synthesis by means of a precipitation method of the metastable cubic γ-Ag2WO4 phase under ambient conditions. Different experimental techniques such as X-ray diffraction (XRD) with Rietveld refinement, field emission scanning electron microscopy (FE-SEM), micro-Raman/ultraviolet-visible (UV-vis) diffuse reflectance, photoluminescence spectroscopies, and differential scanning calorimetry (DSC) were employed. To complement the experimental data, the geometry, morphology, vibrational and electronic structure of γ-Ag2WO4 were characterized and evaluated using first-princip…
On the shell structure and geometry of monovalent metal clusters
1991
The Huckel model is used to study the electronic structure of monovalent metal clusters. In an fcc cluster the Huckel model gives an estimate to the electronic structure of a free electron cluster. It is shown that the surface faceting of the fcc cluster can destroy the electronic shell structure already when the cluster has about 100 electrons. In the Huckel model the icosahedral structure has smaller total energy than the fcc structures, from which the Wulff construction has the smallest energy already when the cluster has 600 atoms.
Geometry, electronic structure, morphology, and photoluminescence emissions of BaW1-xMoxO4 (x = 0, 0.25, 0.50, 0.75, and 1) solid solutions: Theory a…
2019
Abstract The design of a solid solution with tunable electro-optical properties and multifunctionality is a promising strategy for developing novel materials. In this work, BaW1-xMoxO4 (x = 0, 0.25, 0.5, 0.75, and 1) solid solutions have been successfully prepared for the first time by a co-precipitation method. Their crystal structure and phase composition were determined by X-ray diffraction and Rietveld refinements. Fourier transform infrared and micro Raman spectroscopy in combination with field-emission scanning electron microscopy (FE-SEM) were used to describe the microstructures and chemical compositions of the synthesized materials. The influence of chemical composition on morpholo…
Theoretical approach for determining the relation between the morphology and surface magnetism of Co3O4
2017
Abstract Precisely controlling the different aspects of the morphology and magnetic properties of metal oxides are fundamental to materials design. A theoretical approach, based on the Wulff construction and magnetization density (M) index, is presented to clarify the relation between the morphology and surface magnetism. The M index allows us to evaluate the uncompensated spins at the (1 0 0), (1 1 0), (1 1 1) and (1 1 2) surfaces of Co3O4 with a spinel structure. The investigated morphologies show an excellent agreement with the experimental results, with the main contribution coming from the (1 0 0) and (1 1 1) magnetic planes. The present results are also helpful in clarifying the intri…
Mechanism of Antibacterial Activity via Morphology Change of α-AgVO3: Theoretical and Experimental Insights
2017
The electronic configuration, morphology, optical features, and antibacterial activity of metastable α-AgVO3 crystals have been discussed by a conciliation and association of the results acquired by experimental procedures and first-principles calculations. The α-AgVO3 powders were synthesized using a coprecipitation method at 10, 20, and 30 °C. By using a Wulff construction for all relevant low-index surfaces [(100), (010), (001), (110), (011), (101), and (111)], the fine-tuning of the desired morphologies can be achieved by controlling the values of the surface energies, thereby lending a microscopic understanding to the experimental results. The as-synthesized α-AgVO3 crystals display a …
Surfactant-Mediated Morphology and Photocatalytic Activity of α‑Ag2WO4 Material
2018
In the present work, the morphology (hexagonal rod-like vs cuboid-like) of an α-Ag2WO4 solid-state material is manipulated by a simple controlled-precipitation method, with and without the presence of the anionic surfactant sodium dodecyl sulfate (SDS), respectively, over short reaction times. Characterization techniques, such as X-ray diffraction analysis, Rietveld refinement analysis, Fourier-transform (FT) infrared spectroscopy, FT Raman spectroscopy, UV–vis spectroscopy, transmission electron microscopy (TEM), high-resolution TEM, selected area electron diffraction, energy-dispersive X-ray spectroscopy, field emission-scanning electron microscopy (FE-SEM), and photoluminescence emission…