Surface-dependent properties and morphological transformations of rutile GeO2 nanoparticles

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MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorFederal University of Rio Grande do Norte-
Autor(es): dc.contributorFederal University of Pelotas-
Autor(es): dc.creatorLaranjeira, José A.S.-
Autor(es): dc.creatorAzevedo, Sérgio A.-
Autor(es): dc.creatorFabris, Guilherme S.L.-
Autor(es): dc.creatorAlbuquerque, Anderson R.-
Autor(es): dc.creatorFerrer, Mateus M.-
Autor(es): dc.creatorSambrano, Julio R.-
Data de aceite: dc.date.accessioned2025-08-21T19:57:58Z-
Data de disponibilização: dc.date.available2025-08-21T19:57:58Z-
Data de envio: dc.date.issued2023-07-29-
Data de envio: dc.date.issued2023-07-29-
Data de envio: dc.date.issued2023-01-29-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.apsusc.2022.155321-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/246196-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/246196-
Descrição: dc.descriptionRecently, the knowledge of surface-dependent properties has attracted a lot of attention since it is crucial for materials functionalization based on the morphological control of nanoparticles (NPs). This study describes the surface-dependent properties and morphological transformation routes of rutile germanium dioxide (r-GeO2) using the density functional theory (DFT) and the Wulff construction procedure. The calculations revealed the following order of relative surface stability: (1 1 0) > (1 0 0) > (3 2 1) > (3 1 1) > (2 0 1) > (2 1 1) > (1 0 1) > (1 0 3) > (0 0 1) > (1 1 1), with the Ge-O bonds being attributed to Ge4p-O2p and Ge4s-O2p interactions. The results demonstrate that the different coordination breakages on the outermost polyhedra are related to atomic charges, band gap, relative stability, and Fermi energy. Additionally, a map of the morphological transformation routes and the band alignment were elaborated, showing that cubic, octahedral, or hexadecahedral morphologies can have photocatalytic activity for H2 production via water splitting. The methodology and results reported herein can help target the synthesis and functionalization of rutile-type materials.-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University, 17033-360, SP-
Descrição: dc.descriptionDepartment of Materials Engineering Federal University of Rio Grande do Norte, 59078-970-
Descrição: dc.descriptionChemistry Institute Federal University of Rio Grande do Norte, 59078-970, RN-
Descrição: dc.descriptionGraduate Program in Materials Science and Engineering Center for Technology Development Federal University of Pelotas, 96010-610, RS-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University, 17033-360, SP-
Idioma: dc.languageen-
Relação: dc.relationApplied Surface Science-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectDFT-
Palavras-chave: dc.subjectGermanium dioxide-
Palavras-chave: dc.subjectMorphology-
Palavras-chave: dc.subjectRutile-
Palavras-chave: dc.subjectWulff-
Título: dc.titleSurface-dependent properties and morphological transformations of rutile GeO2 nanoparticles-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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