title: Identifying and rationalizing the morphological, structural, and optical properties of [Formula: see text]-Ag2MoO4microcrystals, and the formation process of Ag nanoparticles on their surfaces: combining experimental data and first-principles calculations.
abstract: We present a combined theoretical and experimental study on the morphological, structural, and optical properties ofβ-Ag2MoO4microcrystals.β-Ag2MoO4samples were prepared by a co-precipitation method. The nucleation and formation of Ag nanoparticles onβ-Ag2MoO4during electron beam irradiation were also analyzed as a function of electron beam dose. These events were directly monitored in real-time usingin situfield emission scanning electron microscopy (FE-SEM). The thermodynamic equilibrium shape of theβ-Ag2MoO4crystals was built with low-index surfaces (001), (011), and (111) through a Wulff construction. This shape suggests that the (011) face is the dominating surface in the ideal morphology. A significant increase in the values of the surface energy for the (011) face versus those of the other surfaces was observed, which allowed us to find agreement between the experimental and theoretical morphologies. Our investigation of the different morphologies and structures of theβ-Ag2MoO4crystals provided insight into how the crystal morphology can be controlled so that the surface chemistry ofβ-Ag2MoO4can be tuned for specific applications. The presence of structural disorder in the tetrahedral [MoO4] and octahedral [AgO6] clusters, the building blocks ofβ-Ag2MoO4, was used to explain the experimentally measured optical properties.
authors.affiliation: Department of Chemistry, CDMF, Universidade Federal de São Carlos, 13565-905, São Carlos, Brazil.|Department of Inorganic and Organic Chemistry, Universitat Jaume I, Campus Riu Sec, E-12071, Castellón, Spain.
authors.forename: Maria T
authors.initials: MT
authors.lastname: Fabbro
authors.affiliation: Department of Chemistry, CDMF, Universidade Federal de São Carlos, 13565-905, São Carlos, Brazil.
authors.forename: Carla
authors.initials: C
authors.lastname: Saliby
authors.affiliation: Department of Chemistry, CDMF, Universidade Federal de São Carlos, 13565-905, São Carlos, Brazil.
authors.forename: Larissa R
authors.initials: LR
authors.lastname: Rios
authors.affiliation: Department of Chemistry, Universidade Tecnológica Federal do Paraná, 86036-370, Londrina, Brazil.
authors.forename: Felipe A
authors.initials: FA
authors.lastname: La Porta
authors.affiliation: Department of Physic and Analytical Chemistry, Universitat Jaume I, Campus Riu Sec, E-12071, Castellón, Spain.
authors.forename: Lourdes
authors.initials: L
authors.lastname: Gracia
authors.affiliation: Instituto de Física de São Carlos, Universidade de São Paulo, 13560-970, São Carlos, Brazil.
authors.forename: Máximo S
authors.initials: MS
authors.lastname: Li
authors.affiliation: Department of Physic and Analytical Chemistry, Universitat Jaume I, Campus Riu Sec, E-12071, Castellón, Spain.
authors.forename: Juan
authors.initials: J
authors.lastname: Andrés
authors.affiliation: Department of Chemistry, INCTMN, Instituto Federal do Maranhão, Monte Castelo, 65030-005, São Luís, Brazil.
authors.forename: Luís P S
authors.initials: LPS
authors.lastname: Santos
authors.affiliation: CDMF, INCTMN, Instituto de Química, Universidade Estadual Paulista, Araraquara, 14801-907, Brazil.
authors.forename: Elson
authors.initials: E
authors.lastname: Longo
keywords: electron beam irradiation; morphology; theoretical calculations; β-Ag2MoO4