Experimental and theoretical study to explain the morphology of CaMoO4 crystals
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Altres documents de l'autoria: Oliveira, F.K.F.; Carvalho de Oliveira, Marisa; Gracia, Lourdes; Tranquilin, R. L.; Paskocimas, C. A.; Motta, F. V.; Longo, Elson; Andres, Juan; Bomio, M. R. D.
Metadades
Mostra el registre complet de l'elementcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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INVESTIGACIONMetadades
Títol
Experimental and theoretical study to explain the morphology of CaMoO4 crystalsAutoria
Data de publicació
2018-03Editor
ElsevierCita bibliogràfica
OLIVEIRA, F. K. F., et al. Experimental and theoretical study to explain the morphology of CaMoO 4 crystals. Journal of Physics and Chemistry of Solids, 2018, vol. 114, p. 141-152.Tipus de document
info:eu-repo/semantics/articleVersió de l'editorial
https://www.sciencedirect.com/science/article/pii/S0022369717310879#!Versió
info:eu-repo/semantics/acceptedVersionParaules clau / Matèries
Resum
CaMoO4 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-benz ... [+]
CaMoO4 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 of CaMoO4, and their morphological transformations were investigated through systematic first-principles calculations within the density functional theory method at the B3LYP level. Analysis of the surface structures showed that the electronic properties were associated with the presence of undercoordinated [CaOx] (x = 5 and 6) and [MoOy] (y = 4 and 3) clusters. The relative surfaces energies were tuned to predict a complete map of the morphologies available through a Wulff construction approach. The results reveal that the experimental and theoretical morphologies obtained coincide when the surface energies of the (001) and (101) surfaces increase, while the surface energy of the (100) facet decreases simultaneously. The 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 CaMoO4 crystals. [-]
Proyecto de investigación
National Council for Scientific and Technological Development - CNPq (Processo 402127/2013-7 ), São Paulo Research Foundation - FAPESP (Processo 2013/07296-2 ), Programa de Pós-Graduação em Ciência e Engenharia de Materiais ( PPGCEM-UFRN ), Generalitat Valenciana ( PrometeoII/2014/022 , ACOMP/2014/270 , and ACOMP/2015/1202 ), Ministerio de Economía y Competitividad , Spain (project CTQ2015-65207-P ), and Programa de Cooperación Cientifíca con Iberoamerica (Brazil) of the Ministerio de Educación , Spain ( PHBP14-00020) ; Ministerio de Economia y Competitividad, “Salvador Madariaga” program (PRX15/00261) ; Generalitat Valencia, Santiago Grisolia program (2015/033)Drets d'accés
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