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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

On the morphology of BaMoO4 crystals: A theoretical and experimental approach

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Oliveira, Marisa C. ; Gracia, Lourdes ; Nogueira, Icamira C. ; Gurgel, Maria Fernanda C. ; Mercury, Jose Manuel R. ; Longo, Elson ; Andres, Juan
Total Authors: 7
Document type: Journal article
Source: Crystal Research and Technology; v. 51, n. 10, p. 634-644, OCT 2016.
Web of Science Citations: 8

BaMoO4 crystals were obtained by a co-precipitation method, and their structures were characterized by X-ray diffraction and Rietveld refinement techniques. Field emission scanning electron microscopy was utilized to investigate the morphology of the as-synthesized aggregates.Through systematic first principle calculations within the density functional theory method at the B3LYP level, we investigated the structure; the surface stability of the (001), (101), (110), (100), (111), and (112) surfaces; and the morphological transformations of BaMoO4. The relative surfaces energies were further varied to predict a complete map of the available morphologies through a Wulff construction approach. This revealed that the obtained experimental and theoretical morphologies coincided when the surface energy values of the (001) surface decreased while those of the (100) and (101) facets increased simultaneously. Analysis of the surface structures showed that the electronic properties were associated with the presence of undercoordinated {[}BaOx] (x = 4, 5, and 6) and {[}MoOy] (y = 3) clusters. The presented results provide a comprehensive catalog of the morphologies most likely to be present under realistic conditions, and will serve as a starting point for future studies on the surface chemistry of BaMoO4 crystals. (AU)

FAPESP's process: 14/04350-9 - Theoretical studies of BaZrO3 decorated with ZnS
Grantee:Mateus Meneghetti Ferrer
Support type: Scholarships abroad - Research Internship - Doctorate
FAPESP's process: 13/26671-9 - Theoretical and experimental study of multifunctional semiconductors
Grantee:Amanda Fernandes Gouveia
Support type: Scholarships in Brazil - Doctorate
FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
Grantee:Elson Longo da Silva
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 12/14468-1 - Development and theoretical-experimental interpretation of BaZrO3@ZnS system
Grantee:Mateus Meneghetti Ferrer
Support type: Scholarships in Brazil - Doctorate