Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1039/d0cp01581d http://hdl.handle.net/11449/197877 |
Resumo: | Structural, electronic and spectroscopic properties of the anhydrous K4Nb6O17 niobate were investigated in the bulk phase using periodic density functional theory (DFT) calculations with global hybrid (B3LYP) and also including dispersion corrections (B3LYP-D3). The degree of native distortion of different niobium octahedra (here named [NbO6-x], or [NbO6](d)) were quantified in terms of the effective coordination number (ECoN) and of other classical descriptors of local deformation and were correlated with the electronic structure. The effect of intrinsic deformation was also examined using the quantum theory of atoms in molecules and crystals (QTAIMC), density of states and charge analyses. The nature of the atom-atom interactions was classified by the ratio of the potential to the kinetic energy density at the bcp (3, -1): vertical bar V(r(bcp))vertical bar/vertical bar G(r(bcp))vertical bar, demonstrating that intraoctahedral Nb-O interactions are well characterized as transit bond (between the pure covalent and ionic chemical bonds). The vibrational spectra (infrared and Raman intensities) were fully characterized and discussed, correlating the frequencies with the intraoctahedral distortion. |
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Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational propertiesStructural, electronic and spectroscopic properties of the anhydrous K4Nb6O17 niobate were investigated in the bulk phase using periodic density functional theory (DFT) calculations with global hybrid (B3LYP) and also including dispersion corrections (B3LYP-D3). The degree of native distortion of different niobium octahedra (here named [NbO6-x], or [NbO6](d)) were quantified in terms of the effective coordination number (ECoN) and of other classical descriptors of local deformation and were correlated with the electronic structure. The effect of intrinsic deformation was also examined using the quantum theory of atoms in molecules and crystals (QTAIMC), density of states and charge analyses. The nature of the atom-atom interactions was classified by the ratio of the potential to the kinetic energy density at the bcp (3, -1): vertical bar V(r(bcp))vertical bar/vertical bar G(r(bcp))vertical bar, demonstrating that intraoctahedral Nb-O interactions are well characterized as transit bond (between the pure covalent and ionic chemical bonds). The vibrational spectra (infrared and Raman intensities) were fully characterized and discussed, correlating the frequencies with the intraoctahedral distortion.Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Center for Scientific Computing of the Sao Paulo State University (GRID-Unesp)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)IFSertao-PEUniversidade Federal da ParaibaHigh-Performance Computing Center (NPAD) at UFRNCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Molecular Simulations Laboratory (Sao Paulo State University, Bauru, Brazil)Univ Fed Paraiba, INCTMN UFPB, NPE Lacom, BR-58051900 Joao Pessoa, PB, BrazilSao Paulo State Univ, Grp Modelagem & Simulaca Mol, INCTMN UNESP, BR-17033360 Bauru, SP, BrazilUniv Fed Rio Grande do Norte, Inst Chem, UFRN, BR-59078970 Natal, RN, BrazilSao Paulo State Univ, Grp Modelagem & Simulaca Mol, INCTMN UNESP, BR-17033360 Bauru, SP, BrazilFAPESP: 2019/08928-9FAPESP: 2013/07296-2CNPq: 420062/2016-5CNPq: 421959/2016-9Royal Soc ChemistryUniversidade Federal da Paraíba (UFPB)Universidade Estadual Paulista (Unesp)Univ Fed Rio Grande do NorteSouza, Juliana Kelly D.Duarte, Thiago M.Garcia dos Santos, Ieda MariaSambrano, Julio Ricardo [UNESP]Maia, Ary da SilvaAlbuquerque, Anderson dos Reis2020-12-11T23:13:54Z2020-12-11T23:13:54Z2020-08-07info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article16562-16570http://dx.doi.org/10.1039/d0cp01581dPhysical Chemistry Chemical Physics. Cambridge: Royal Soc Chemistry, v. 22, n. 29, p. 16562-16570, 2020.1463-9076http://hdl.handle.net/11449/19787710.1039/d0cp01581dWOS:000556485900056Web of Sciencereponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengPhysical Chemistry Chemical Physicsinfo:eu-repo/semantics/openAccess2024-04-29T14:59:54Zoai:repositorio.unesp.br:11449/197877Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T23:51:56.778725Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties |
title |
Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties |
spellingShingle |
Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties Souza, Juliana Kelly D. |
title_short |
Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties |
title_full |
Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties |
title_fullStr |
Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties |
title_full_unstemmed |
Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties |
title_sort |
Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties |
author |
Souza, Juliana Kelly D. |
author_facet |
Souza, Juliana Kelly D. Duarte, Thiago M. Garcia dos Santos, Ieda Maria Sambrano, Julio Ricardo [UNESP] Maia, Ary da Silva Albuquerque, Anderson dos Reis |
author_role |
author |
author2 |
Duarte, Thiago M. Garcia dos Santos, Ieda Maria Sambrano, Julio Ricardo [UNESP] Maia, Ary da Silva Albuquerque, Anderson dos Reis |
author2_role |
author author author author author |
dc.contributor.none.fl_str_mv |
Universidade Federal da Paraíba (UFPB) Universidade Estadual Paulista (Unesp) Univ Fed Rio Grande do Norte |
dc.contributor.author.fl_str_mv |
Souza, Juliana Kelly D. Duarte, Thiago M. Garcia dos Santos, Ieda Maria Sambrano, Julio Ricardo [UNESP] Maia, Ary da Silva Albuquerque, Anderson dos Reis |
description |
Structural, electronic and spectroscopic properties of the anhydrous K4Nb6O17 niobate were investigated in the bulk phase using periodic density functional theory (DFT) calculations with global hybrid (B3LYP) and also including dispersion corrections (B3LYP-D3). The degree of native distortion of different niobium octahedra (here named [NbO6-x], or [NbO6](d)) were quantified in terms of the effective coordination number (ECoN) and of other classical descriptors of local deformation and were correlated with the electronic structure. The effect of intrinsic deformation was also examined using the quantum theory of atoms in molecules and crystals (QTAIMC), density of states and charge analyses. The nature of the atom-atom interactions was classified by the ratio of the potential to the kinetic energy density at the bcp (3, -1): vertical bar V(r(bcp))vertical bar/vertical bar G(r(bcp))vertical bar, demonstrating that intraoctahedral Nb-O interactions are well characterized as transit bond (between the pure covalent and ionic chemical bonds). The vibrational spectra (infrared and Raman intensities) were fully characterized and discussed, correlating the frequencies with the intraoctahedral distortion. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-12-11T23:13:54Z 2020-12-11T23:13:54Z 2020-08-07 |
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/10.1039/d0cp01581d Physical Chemistry Chemical Physics. Cambridge: Royal Soc Chemistry, v. 22, n. 29, p. 16562-16570, 2020. 1463-9076 http://hdl.handle.net/11449/197877 10.1039/d0cp01581d WOS:000556485900056 |
url |
http://dx.doi.org/10.1039/d0cp01581d http://hdl.handle.net/11449/197877 |
identifier_str_mv |
Physical Chemistry Chemical Physics. Cambridge: Royal Soc Chemistry, v. 22, n. 29, p. 16562-16570, 2020. 1463-9076 10.1039/d0cp01581d WOS:000556485900056 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Physical Chemistry Chemical Physics |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
16562-16570 |
dc.publisher.none.fl_str_mv |
Royal Soc Chemistry |
publisher.none.fl_str_mv |
Royal Soc Chemistry |
dc.source.none.fl_str_mv |
Web of Science 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 |
|
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1808129559592173568 |