Quantitative evaluation of the surface stability and morphological changes of Cu2O particles
Autor(a) principal: | |
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Data de Publicação: | 2019 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/j.heliyon.2019.e02500 http://hdl.handle.net/11449/197968 |
Resumo: | Cu2O low-index surfaces periodic models have been simulated based on density functional theory. The calculated surfaces energies allowed estimating the morphology by means of the Wulff theorem as well as the investigation of possible paths of morphological changes. Therefore, systematic morphology diagrams and change paths according to the energy modulation in relation to the surfaces stabilizations were elaborated. The applicability of this strategy was exemplified by comparing the obtained results with experimental available data from the literature. The morphology diagrams with the quantitative energetic point of view can be used as a guide to support experimental works in order to understand the relation between surface interactions and crystal growth. |
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Repositório Institucional da UNESP |
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Quantitative evaluation of the surface stability and morphological changes of Cu2O particlesCrystal growthCu2ODFTMaterials chemistryMaterials scienceMorphologyPhysical chemistrySurfaceTheoretical chemistryWulffCu2O low-index surfaces periodic models have been simulated based on density functional theory. The calculated surfaces energies allowed estimating the morphology by means of the Wulff theorem as well as the investigation of possible paths of morphological changes. Therefore, systematic morphology diagrams and change paths according to the energy modulation in relation to the surfaces stabilizations were elaborated. The applicability of this strategy was exemplified by comparing the obtained results with experimental available data from the literature. The morphology diagrams with the quantitative energetic point of view can be used as a guide to support experimental works in order to understand the relation between surface interactions and crystal growth.Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Department of Physics Federal University of Pelotas UFPelModeling and Molecular Simulations Group São Paulo State University UNESPComputational Chemistry Laboratory University of BrasiliaModeling and Molecular Simulations Group São Paulo State University UNESPFAPESP: 2013/07296-2FAPESP: 2016/07476-9FAPESP: 2019/08928-9CNPq: 432242/2018-0CAPES: 787027/2013CAPES: 8881.068492/2014-01Universidade Federal de Pernambuco (UFPE)Universidade Estadual Paulista (Unesp)University of BrasiliaFerrer, Mateus M.Fabris, Guilherme S.L. [UNESP]de Faria, Bruno V. [UNESP]Martins, João B.L.Moreira, Mário L.Sambrano, Julio R. [UNESP]2020-12-12T00:55:21Z2020-12-12T00:55:21Z2019-10-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1016/j.heliyon.2019.e02500Heliyon, v. 5, n. 10, 2019.2405-8440http://hdl.handle.net/11449/19796810.1016/j.heliyon.2019.e025002-s2.0-85072736675Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengHeliyoninfo:eu-repo/semantics/openAccess2021-10-23T07:33:56Zoai:repositorio.unesp.br:11449/197968Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T21:56:41.522150Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Quantitative evaluation of the surface stability and morphological changes of Cu2O particles |
title |
Quantitative evaluation of the surface stability and morphological changes of Cu2O particles |
spellingShingle |
Quantitative evaluation of the surface stability and morphological changes of Cu2O particles Ferrer, Mateus M. Crystal growth Cu2O DFT Materials chemistry Materials science Morphology Physical chemistry Surface Theoretical chemistry Wulff |
title_short |
Quantitative evaluation of the surface stability and morphological changes of Cu2O particles |
title_full |
Quantitative evaluation of the surface stability and morphological changes of Cu2O particles |
title_fullStr |
Quantitative evaluation of the surface stability and morphological changes of Cu2O particles |
title_full_unstemmed |
Quantitative evaluation of the surface stability and morphological changes of Cu2O particles |
title_sort |
Quantitative evaluation of the surface stability and morphological changes of Cu2O particles |
author |
Ferrer, Mateus M. |
author_facet |
Ferrer, Mateus M. Fabris, Guilherme S.L. [UNESP] de Faria, Bruno V. [UNESP] Martins, João B.L. Moreira, Mário L. Sambrano, Julio R. [UNESP] |
author_role |
author |
author2 |
Fabris, Guilherme S.L. [UNESP] de Faria, Bruno V. [UNESP] Martins, João B.L. Moreira, Mário L. Sambrano, Julio R. [UNESP] |
author2_role |
author author author author author |
dc.contributor.none.fl_str_mv |
Universidade Federal de Pernambuco (UFPE) Universidade Estadual Paulista (Unesp) University of Brasilia |
dc.contributor.author.fl_str_mv |
Ferrer, Mateus M. Fabris, Guilherme S.L. [UNESP] de Faria, Bruno V. [UNESP] Martins, João B.L. Moreira, Mário L. Sambrano, Julio R. [UNESP] |
dc.subject.por.fl_str_mv |
Crystal growth Cu2O DFT Materials chemistry Materials science Morphology Physical chemistry Surface Theoretical chemistry Wulff |
topic |
Crystal growth Cu2O DFT Materials chemistry Materials science Morphology Physical chemistry Surface Theoretical chemistry Wulff |
description |
Cu2O low-index surfaces periodic models have been simulated based on density functional theory. The calculated surfaces energies allowed estimating the morphology by means of the Wulff theorem as well as the investigation of possible paths of morphological changes. Therefore, systematic morphology diagrams and change paths according to the energy modulation in relation to the surfaces stabilizations were elaborated. The applicability of this strategy was exemplified by comparing the obtained results with experimental available data from the literature. The morphology diagrams with the quantitative energetic point of view can be used as a guide to support experimental works in order to understand the relation between surface interactions and crystal growth. |
publishDate |
2019 |
dc.date.none.fl_str_mv |
2019-10-01 2020-12-12T00:55:21Z 2020-12-12T00:55:21Z |
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/10.1016/j.heliyon.2019.e02500 Heliyon, v. 5, n. 10, 2019. 2405-8440 http://hdl.handle.net/11449/197968 10.1016/j.heliyon.2019.e02500 2-s2.0-85072736675 |
url |
http://dx.doi.org/10.1016/j.heliyon.2019.e02500 http://hdl.handle.net/11449/197968 |
identifier_str_mv |
Heliyon, v. 5, n. 10, 2019. 2405-8440 10.1016/j.heliyon.2019.e02500 2-s2.0-85072736675 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Heliyon |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
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_ |
1808128236676186112 |