title: Structural and electronic analysis of the atomic scale nucleation of Ag on α-Ag2WO4 induced by electron irradiation.
abstract: In this work, we utilise a combination of theory, computation and experiments to understand the early events related to the nucleation of Ag filaments on α-Ag2WO4 crystals, which is driven by an accelerated electron beam from an electron microscope under high vacuum. The growth process and the chemical composition and elemental distribution in these filaments were analysed in depth at the nanoscale level using TEM, HAADF, EDS and XPS; the structural and electronic aspects were systematically studied in using first-principles electronic structure theory within QTAIM framework. The Ag nucleation and formation on α-Ag2WO4 is a result of the order/disorder effects generated in the crystal by the electron-beam irradiation. Both experimental and theoretical results show that this behavior is associated with structural and electronic changes of the [AgO2] and [AgO4] clusters and, to a minor extent, to the [WO6] cluster; these clusters collectively represent the constituent building blocks of α-Ag2WO4.
authors: Departament de Química Física i Analítica, UJI-Universitat Jaume I, Av. de Vicent Sos Baynat, s/n, Castelló de la Plana 12071, Spain.
authors: Juan
authors: J
authors: Andrés
authors: 1] Departament de Química Física i Analítica, UJI-Universitat Jaume I, Av. de Vicent Sos Baynat, s/n, Castelló de la Plana 12071, Spain [2] Instituto de Química, UNESP-Universidade Estadual Paulista, R. Francisco Degni, 55, Araraquara 14800-900, Brazil.
authors: Lourdes
authors: L
authors: Gracia
authors: 1] Departament de Química Física i Analítica, UJI-Universitat Jaume I, Av. de Vicent Sos Baynat, s/n, Castelló de la Plana 12071, Spain [2] Instituto de Química, UNESP-Universidade Estadual Paulista, R. Francisco Degni, 55, Araraquara 14800-900, Brazil.
authors: Patricio
authors: P
authors: Gonzalez-Navarrete
authors: Instituto de Física de São Carlos, USP-Universidade de São Paulo, Av. Trabalhador são-carlense, São Carlos 13560-970, Brazil.
authors: Valeria M
authors: VM
authors: Longo
authors: Departamento de Física, UFSCar-Universidade Federal de São Carlos, Rod. Washington Luis, km 235, São Carlos 13565-905, Brazil.
authors: Waldir
authors: W
authors: Avansi
authors: Departamento de Química e Ciências Ambientais, UNESP-Universidade Estadual Paulista, R. Cristóvão Colombo, 2265, São José do Rio Preto 15054-000, Brazil.
authors: Diogo P
authors: DP
authors: Volanti
authors: Departamento de Física, UFSCar-Universidade Federal de São Carlos, Rod. Washington Luis, km 235, São Carlos 13565-905, Brazil.
authors: Mateus M
authors: MM
authors: Ferrer
authors: Departamento de Física, UFSCar-Universidade Federal de São Carlos, Rod. Washington Luis, km 235, São Carlos 13565-905, Brazil.
authors: Pablo S
authors: PS
authors: Lemos
authors: Instituto de Química, UNESP-Universidade Estadual Paulista, R. Francisco Degni, 55, Araraquara 14800-900, Brazil.
authors: Felipe A
authors: FA
authors: La Porta
authors: Instituto de Física de São Carlos, USP-Universidade de São Paulo, Av. Trabalhador são-carlense, São Carlos 13560-970, Brazil.
authors: Antonio C
authors: AC
authors: Hernandes
authors: Instituto de Química, UNESP-Universidade Estadual Paulista, R. Francisco Degni, 55, Araraquara 14800-900, Brazil.
authors: Elson
authors: E
authors: Longo