Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations
Autor(a) principal: | |
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Data de Publicação: | 2015 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1088/0957-4484/26/40/405703 http://hdl.handle.net/11449/177603 |
Resumo: | 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 α-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. |
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Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculationsmorphologysurface energyWulff theoremMorphology 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 α-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.Department of Analytical and Physical Chemistry University Jaume i (UJI)INCTMN-UFSCar Universidade Federal de São Carlos, PO Box 676INCTMN-UNESP Universidade Estadual Paulista, PO Box 355INCTMN-UNESP Universidade Estadual Paulista, PO Box 355University Jaume i (UJI)Universidade Federal de São Carlos (UFSCar)Universidade Estadual Paulista (Unesp)Andrés, JuanGracia, LourdesGouveia, Amanda FernandesFerrer, Mateus MeneghettiLongo, Elson [UNESP]2018-12-11T17:26:17Z2018-12-11T17:26:17Z2015-09-17info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://dx.doi.org/10.1088/0957-4484/26/40/405703Nanotechnology, v. 26, n. 40, 2015.1361-65280957-4484http://hdl.handle.net/11449/17760310.1088/0957-4484/26/40/4057032-s2.0-849474407492-s2.0-84947440749.pdfScopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengNanotechnology1,0791,079info:eu-repo/semantics/openAccess2023-10-11T06:03:02Zoai:repositorio.unesp.br:11449/177603Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462023-10-11T06:03:02Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations |
title |
Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations |
spellingShingle |
Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations Andrés, Juan morphology surface energy Wulff theorem |
title_short |
Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations |
title_full |
Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations |
title_fullStr |
Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations |
title_full_unstemmed |
Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations |
title_sort |
Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations |
author |
Andrés, Juan |
author_facet |
Andrés, Juan Gracia, Lourdes Gouveia, Amanda Fernandes Ferrer, Mateus Meneghetti Longo, Elson [UNESP] |
author_role |
author |
author2 |
Gracia, Lourdes Gouveia, Amanda Fernandes Ferrer, Mateus Meneghetti Longo, Elson [UNESP] |
author2_role |
author author author author |
dc.contributor.none.fl_str_mv |
University Jaume i (UJI) Universidade Federal de São Carlos (UFSCar) Universidade Estadual Paulista (Unesp) |
dc.contributor.author.fl_str_mv |
Andrés, Juan Gracia, Lourdes Gouveia, Amanda Fernandes Ferrer, Mateus Meneghetti Longo, Elson [UNESP] |
dc.subject.por.fl_str_mv |
morphology surface energy Wulff theorem |
topic |
morphology surface energy Wulff theorem |
description |
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 α-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. |
publishDate |
2015 |
dc.date.none.fl_str_mv |
2015-09-17 2018-12-11T17:26:17Z 2018-12-11T17:26:17Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1088/0957-4484/26/40/405703 Nanotechnology, v. 26, n. 40, 2015. 1361-6528 0957-4484 http://hdl.handle.net/11449/177603 10.1088/0957-4484/26/40/405703 2-s2.0-84947440749 2-s2.0-84947440749.pdf |
url |
http://dx.doi.org/10.1088/0957-4484/26/40/405703 http://hdl.handle.net/11449/177603 |
identifier_str_mv |
Nanotechnology, v. 26, n. 40, 2015. 1361-6528 0957-4484 10.1088/0957-4484/26/40/405703 2-s2.0-84947440749 2-s2.0-84947440749.pdf |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Nanotechnology 1,079 1,079 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1792961517723844608 |