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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.)

Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations

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Author(s):
Andres, Juan [1] ; Gracia, Lourdes [1] ; Gouveia, Amanda Fernandes [2] ; Ferrer, Mateus Meneghetti [2] ; Longo, Elson [3]
Total Authors: 5
Affiliation:
[1] Univ Jaume 1, Dept Analyt & Phys Chem, E-12071 Castellon de La Plana - Spain
[2] Univ Fed Sao Carlos, INCTMN UFSCar, BR-13565905 Sao Carlos, SP - Brazil
[3] Univ Estadual Paulista, INCTMN UNESP, BR-14801907 Araraquara, SP - Brazil
Total Affiliations: 3
Document type: Journal article
Source: Nanotechnology; v. 26, n. 40 OCT 9 2015.
Web of Science Citations: 35
Abstract

Morphology is a key property of materials. Owing to their precise structure and morphology, crystals and nanocrystals provide excellent model systems for joint experimental and theoretical investigations into surface-related properties. Faceted polyhedral crystals and nanocrystals expose well-defined crystallographic planes depending on the synthesis method, which allow for thoughtful investigations into structure-reactivity relationships under practical conditions. This feature article introduces recent work, based on the combined use of experimental findings and first-principles calculations, to provide deeper knowledge of the electronic, structural, and energetic properties controlling the morphology and the transformation mechanisms of different metals and metal oxides: Ag, anatase TiO2, BaZrO3, and alpha-Ag2WO4. According to the Wulff theorem, the equilibrium shapes of these systems are obtained from the values of their respective surface energies. These investigations are useful to gain further understanding of how to achieve morphological control of complex three-dimensional crystals by tuning the ratio of the surface energy values of the different facets. This strategy allows the prediction of possible morphologies for a crystal and/or nanocrystal by controlling the relative values of surface energies. (AU)

FAPESP's process: 14/04350-9 - Theoretical studies of BaZrO3 decorated with ZnS
Grantee:Mateus Meneghetti Ferrer
Support type: Scholarships abroad - Research Internship - Doctorate
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: 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: 12/14468-1 - Development and theoretical-experimental interpretation of BaZrO3@ZnS system
Grantee:Mateus Meneghetti Ferrer
Support type: Scholarships in Brazil - Doctorate