Disclosing the Electronic Structure and Optical Properties of Ag4V2O7 crystals: Experimental and Theoretical Insights
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Otros documentos de la autoría: Oliveira, Regiane; Gracia, Lourdes; Assis, Marcelo de; Siu Li, Maximo; Andres, Juan; Longo, Elson; Cavalcante, Laécio Santos
Metadatos
Mostrar el registro completo del ítemcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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INVESTIGACIONMetadatos
Título
Disclosing the Electronic Structure and Optical Properties of Ag4V2O7 crystals: Experimental and Theoretical InsightsAutoría
Fecha de publicación
2016Editor
Royal Society of ChemistryISSN
1466-8033Cita bibliográfica
CrystEngComm, 2016, 18, 6483Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
http://pubs.rsc.org/en/content/articlelanding/2016/ce/c6ce01269h#!divAbstractVersión
info:eu-repo/semantics/submittedVersionResumen
This work combines experimental and computational techniques to exploit the best of both methodologies and thus
provide a tool for understanding the geometry, cluster coordination, electronic structure, and optical ... [+]
This work combines experimental and computational techniques to exploit the best of both methodologies and thus
provide a tool for understanding the geometry, cluster coordination, electronic structure, and optical properties of
Ag4V2O7 crystals. This tool has been developed to create structural models and enable a much more complete and rapid
refinement of 3D (Third Dimension) structures from limited data, aiding the determination of structure-property
relationships and providing critical input for materials simulations. Ag4V2O7 crystals were synthesized by a simple
precipitation method from aqueous solution at 30 °C for 10 min. The obtained crystals were characterized by X-ray
diffraction (XRD) and Rietveld refinement, and micro-Raman spectroscopy. The crystal morphology was determined by
field emission scanning electron microscopy (FESEM), and the optical properties were investigated by ultraviolet-visible
(UV-vis) diffuse reflectance spectroscopy and photoluminescence (PL) measurements. The geometric and electronic
structures of Ag4V2O7 crystals were investigated by first-principles quantum-mechanical calculations based on the density
functional theory. The theoretical results meet the experimental data to confirm that Ag4V2O7 crystals have an
orthorhombic structure, and that the building blocks of the lattice comprise two types of V clusters, [VO4] and [VO5], and
two types of Ag clusters, [AgO5] and [AgO6]. This type of fundamental studies, which combine multiple experimental
methods and first-principles calculations, have been proved valuable to obtain a basic understanding of the local structure,
bonding, electronic, and optical properties of Ag4V2O7 crystals. [-]
Publicado en
CrystEngComm, 2016, 18, 6483–6491Derechos de acceso
This journal is © The Royal Society of Chemistry 2016. Reproduced by permission of The Royal Society of Chemistry
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info:eu-repo/semantics/openAccess
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