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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first-principles calculations

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Andres, Juan [1] ; Gouveia, Amanda Fernandes [2] ; Gracia, Lourdes [3] ; Longo, Elson [2] ; Manzeppi Faccin, Giovani [4] ; da Silva, Edison Zacarias [5] ; Pereira, Douglas Henrique [6, 7] ; San-Miguel, Miguel Angel [6]
Total Authors: 8
[1] Univ Jaume 1, Dept Analyt & Phys Chem, Castellon de La Plana 12071 - Spain
[2] Univ Fed Sao Carlos, CDMF, Dept Chem, POB 676, BR-13565905 Sao Carlos, SP - Brazil
[3] Univ Valencia, Dept Phys Chem, E-46100 Burjassot - Spain
[4] Fundacao Univ Fed Grande Dourados, Fac Ciencias Exatas & Tecnol, Unidade 2, CP 533, BR-79804970 Dourados, MS - Brazil
[5] Univ Estadual Campinas, Dept Condensed Matter Phys, Inst Phys Gleb Wataghin, BR-13083970 Campinas, SP - Brazil
[6] Univ Estadual Campinas, Inst Chem, Dept Phys Chem, BR-13083970 Campinas, SP - Brazil
[7] Fed Univ Tocantins, Dept Biotechnol & Exact Sci, BR-77410530 Gurupi, Tocantins - Brazil
Total Affiliations: 7
Document type: Review article
Source: International Journal of Quantum Chemistry; v. 118, n. 9, SI MAY 5 2018.
Web of Science Citations: 5

The formation of Ag nanoparticles is currently a topic subject to a great deal of research because they are excellent materials with many technological applications. Recently, the formation of Ag nanoparticles on -Ag2WO4 semiconductors induced by electron irradiation has been reported, but the mechanism underlying the transformations remains elusive. The aim of this article is to describe the mechanisms of electron beam irradiation on -Ag2WO4 and its transformation to form Ag nanoparticles in vacuum conditions. To this end, a combined study involving experiments and multiscale computational approaches (density functional theory calculations and molecular dynamics simulations) is presented. With the increasing interplay between experimental and computational approaches at multiple length scales, we will also discuss how these combined data can be used to provide a deep insight into the rationalization of electron beam-induced transformations. This phenomenon is likely to be promoted by electron charge redistribution in these materials due to electronic excitations combined with the formation of silver vacancies under electron beam irradiation. As this mechanism should be relevant to other Ag-based materials, our results provide pointers for the further development and optimization of electron beam-mediated engineering of the atomic structure and electronic properties at the atomic resolution. (AU)

FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
Grantee:Elson Longo da Silva
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 15/19709-5 - Theoretical studies on the formation of metallic silver nanostructures by electronic irradiation in ternary metal oxides
Grantee:Miguel Angel San Miguel Barrera
Support type: Regular Research Grants
FAPESP's process: 13/26671-9 - Theoretical and experimental study of multifunctional semiconductors
Grantee:Amanda Fernandes Gouveia
Support type: Scholarships in Brazil - Doctorate
FAPESP's process: 17/07240-8 - Catalytic activity of the TiO2 nanotube in the water splitting process
Grantee:Amanda Fernandes Gouveia
Support type: Scholarships abroad - Research Internship - Doctorate