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Theoretical studies on the formation of metallic silver nanostructures by electronic irradiation in ternary metal oxides


Our society demands the development of new materials more and more sophisticated with innovative properties. The structural study of Ag2WO4 at atomistic level using electron microscopy pointed out the discovery of a novel phenomenon that was not reported in the literature before. Hence, the electron irradiation on this material in the electron microscopy leads to the formation of metallic silver nanostructures. This system is an excellent ozone sensor and also exhibits significant bactericide behavior. However, along with the applications already characterized, there is major interest on the understanding of the electron-semiconductor interactions leading to the formation of metallic Ag from a fundamental level. This project focuses, from computational methods based on the density functional theory and ab initio molecular dynamic simulations, on the structural and thermodynamical aspects of the nucleation and growth of Ag filaments from AgxMO4 (M= W, Mo, P) crystals upon electron irradiation. This proposal will mainly allow to obtain computational atomistic models to a) determine the structural and electronic properties of the bulk and the main surfaces of those semiconductor materials; b) study the effect of the electron beam in the diffusion processes of Ag atoms; c) gain insights into the nucleation and growth processes of the metallic Ag on the surfaces. Therefore, it is intended to supply understanding at atomistic level to the interpretation of the experimental results obtained by the protagonist of the discovery, the Centro de Desenvolvimento de Materiais Funcionais CDMF/FAPESP. (AU)

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Scientific publications (5)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
BENITEZ, JOSE J.; HEREDIA-GUERRERO, JOSE A.; SAN-MIGUEL, MIGUEL A.; GALLOWAY, HEATHER C.. Packing Defects in Fatty Amine Self-Assembled Monolayers on Mica as Revealed from AFM Techniques. Journal of Physical Chemistry B, v. 122, n. 2, SI, p. 493-499, . (15/19709-5, 13/07296-2)
ZORNIO, BRUNO FEDOSSE; DA SILVA, EDISON ZACARIAS; SAN-MIGUEL, MIGUEL ANGEL. Exploring from ab initio calculations the structural and electronic properties of supported metal linear atomic chains on the NiAl (110) surface. THEORETICAL CHEMISTRY ACCOUNTS, v. 136, n. 5, . (15/19709-5, 13/07296-2)
ZORNIO, BRUNO FEDOSSE; DA SILVA, EDISON ZACARIAS; SAN-MIGUEL, MIGUEL ANGEL. Theoretical Insights into 1D Transition-Metal Nanoalloys Grown on the NiAl(110) Surface. ACS OMEGA, v. 3, n. 8, p. 8819-8828, . (13/07296-2, 15/19709-5)
ANDRES, JUAN; GOUVEIA, AMANDA FERNANDES; GRACIA, LOURDES; LONGO, ELSON; MANZEPPI FACCIN, GIOVANI; DA SILVA, EDISON ZACARIAS; PEREIRA, DOUGLAS HENRIQUE; SAN-MIGUEL, MIGUEL ANGEL. Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first-principles calculations. International Journal of Quantum Chemistry, v. 118, n. 9, SI, . (13/26671-9, 15/19709-5, 17/07240-8, 13/07296-2)
FACCIN, GIOVANI M.; SAN-MIGUEL, MIGUEL A.; ANDRES, J.; LONGO, E.; DA SILVA, E. Z.. Computational Modeling for the Ag Nanoparticle Coalescence Process: A Case of Surface Plasmon Resonance. Journal of Physical Chemistry C, v. 121, n. 12, p. 7030-7036, . (13/07296-2, 15/19709-5)

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