title: Formation of Ag Nanoparticles on β-Ag2WO4 through Electron Beam Irradiation: A Synergetic Computational and Experimental Study.
abstract: In the present work, a combined theoretical and experimental study was performed on the structure, optical properties, and growth of Ag nanoparticles in metastable β-Ag2WO4 microcrystals. This material was synthesized using the precipitation method without the presence of surfactants. The structural behavior was analyzed using X-ray diffraction and Raman and infrared spectroscopy. Field-emission scanning electron microscopy revealed the presence of irregular spherical-like Ag nanoparticles on the β-Ag2WO4 microcrystals, which were induced by electron beam irradiation under high vacuum conditions. A detailed analysis of the optimized β-Ag2WO4 geometry and theoretical results enabled interpretation of both the Raman and infrared spectra and provided deeper insight into rationalizing the observed morphology. In addition, first-principles calculations, within the quantum theory of atoms in molecules framework, provided an in-depth understanding of the nucleation and early evolution of Ag nanoparticles. The Ag nucleation and formation is the result of structural and electronic changes of the [AgO6] and [AgO5] clusters as a constituent building block of β-Ag2WO4, which is consistent with Ag metallic formation.
authors.affiliation: CDMF-UFSCar-Universidade Federal de São Carlos , P.O. Box 676, CEP, 13565-905 São Carlos-SP, Brazil.
authors.forename: Roman A
authors.initials: RA
authors.lastname: Roca
authors.affiliation: CDMF-UFSCar-Universidade Federal de São Carlos , P.O. Box 676, CEP, 13565-905 São Carlos-SP, Brazil.
authors.forename: Amanda F
authors.initials: AF
authors.lastname: Gouveia
authors.affiliation: CDMF-UFSCar-Universidade Federal de São Carlos , P.O. Box 676, CEP, 13565-905 São Carlos-SP, Brazil.
authors.forename: Pablo S
authors.initials: PS
authors.lastname: Lemos
authors.affiliation: Department of Analytical and Physical Chemistry, University Jaume I (UJI) , Castelló 12071, Spain.
authors.forename: Lourdes
authors.initials: L
authors.lastname: Gracia
authors.affiliation: Department of Analytical and Physical Chemistry, University Jaume I (UJI) , Castelló 12071, Spain.
authors.forename: Juan
authors.initials: J
authors.lastname: Andrés
authors.affiliation: CDMF-UFSCar-Universidade Federal de São Carlos , P.O. Box 676, CEP, 13565-905 São Carlos-SP, Brazil.
authors.forename: Elson
authors.initials: E
authors.lastname: Longo