Experimental and theoretical study to explain the morphology of CaMoO4 crystals

Paskocimas, Carlos Alberto; Silva, Elson Longo da; Oliveira, Fernanda Karine Fonseca de; Oliveira, Marisa Carvalho de; Gracia, Lourdes; Tranquilin, Ricardo Luis; Motta, Fabiana Villela da; Andrés, Juan; Delmonte, Maurício Roberto Bomio

Experimental and theoretical study to explain the morphology of CaMoO4 crystals

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dc.contributor.author	Paskocimas, Carlos Alberto
dc.contributor.author	Silva, Elson Longo da
dc.contributor.author	Oliveira, Fernanda Karine Fonseca de
dc.contributor.author	Oliveira, Marisa Carvalho de
dc.contributor.author	Gracia, Lourdes
dc.contributor.author	Tranquilin, Ricardo Luis
dc.contributor.author	Motta, Fabiana Villela da
dc.contributor.author	Andrés, Juan
dc.contributor.author	Delmonte, Maurício Roberto Bomio
dc.date.accessioned	2021-04-14T19:53:32Z
dc.date.available	2021-04-14T19:53:32Z
dc.date.issued	2018-03
dc.description.resumo	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 1⁄4 5 and 6) and [MoOy] (y 1⁄4 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	pt_BR
dc.identifier.citation	OLIVEIRA, F.K.F.; OLIVEIRA, M.C.; GRACIA, L.; TRANQUILIN, R.L.; PASKOCIMAS, C.A.; MOTTA, F.V.; LONGO, E.; ANDRÉS, J.; BOMIO, M.R.D.. Experimental and theoretical study to explain the morphology of CaMoO 4 crystals. Journal of Physics and Chemistry of Solids, [S.L.], v. 114, p. 141-152, mar. 2018. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0022369717310879?via%3Dihub. Acesso em: 11 dez. 2020. http://dx.doi.org/10.1016/j.jpcs.2017.11.019.	pt_BR
dc.identifier.doi	10.1016/j.jpcs.2017.11.019
dc.identifier.issn	0022-3697
dc.identifier.uri	https://repositorio.ufrn.br/handle/123456789/32208
dc.language	en	pt_BR
dc.publisher	Elsevier	pt_BR
dc.rights	Attribution 3.0 Brazil	*
dc.rights.uri	http://creativecommons.org/licenses/by/3.0/br/	*
dc.subject	CaMoO4	pt_BR
dc.subject	Microwave-assisted hydrothermal method	pt_BR
dc.subject	Wulff construction	pt_BR
dc.subject	Morphology	pt_BR
dc.title	Experimental and theoretical study to explain the morphology of CaMoO4 crystals	pt_BR
dc.type	article	pt_BR