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Hydrostatic and [001] uniaxial pressure on anatase TiO2 by periodic B3LYP-D* calculations

dc.contributor.authorAlbuquerque, Anderson R. [UNESP]
dc.contributor.authorMaul, Jefferson [UNESP]
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.authorDos Santos, Iêda M. G.
dc.contributor.authorSambrano, Julio R. [UNESP]
dc.contributor.institutionUniversidade Federal da Paraíba (UFPB)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-27T11:28:55Z
dc.date.available2014-05-27T11:28:55Z
dc.date.issued2013-04-11
dc.description.abstractThe effect of high hydrostatic and [001] uniaxial pressures on TiO 2 anatase was studied under the framework of periodic calculations with the inclusion of DFT-D2 dispersion potential adjusted for this system (B3LYP-D*). The role of dispersion in distorted unit cells was evaluated in terms of lattice parameters, elastic constants, equation of state, vibrational properties, and electronic properties (band structure and density of states). A more reliable description at high pressures was achieved because the B3LYP-D* presented an improvement in all properties for undistorted bulk over conventional B3LYP and B3LYP-D. From density of states analysis, we observed that the contribution of crystalline orbitals to the edge of valence and conduction bands changed within applied pressure. The studied distortions can give some insight into behavior of electronic and structural properties due to local stress in anatase bulk from doping, defects, and physical tensions in nanometric forms. © 2013 American Chemical Society.en
dc.description.affiliationLaboratório de Combustíveis e Materiais Departamento de Química, CCEN Universidade Federal da Paraíba, Campus i, CEP 58059 - 900, João Pessoa, PB
dc.description.affiliationLIEC INCTMN-UNESP São Paulo State University, CEP 14801-907, Araraquara, SP
dc.description.affiliationGrupo de Modelagem e Simulação Molecular INCTMN-UNESP São Paulo State University, CEP 17033-360, Bauru, SP
dc.description.affiliationUnespLIEC INCTMN-UNESP São Paulo State University, CEP 14801-907, Araraquara, SP
dc.description.affiliationUnespGrupo de Modelagem e Simulação Molecular INCTMN-UNESP São Paulo State University, CEP 17033-360, Bauru, SP
dc.format.extent7050-7061
dc.identifierhttp://dx.doi.org/10.1021/jp311572y
dc.identifier.citationJournal of Physical Chemistry C, v. 117, n. 14, p. 7050-7061, 2013.
dc.identifier.doi10.1021/jp311572y
dc.identifier.issn1932-7447
dc.identifier.issn1932-7455
dc.identifier.scopus2-s2.0-84876258391
dc.identifier.urihttp://hdl.handle.net/11449/75102
dc.identifier.wosWOS:000317552200018
dc.language.isoeng
dc.relation.ispartofJournal of Physical Chemistry C
dc.relation.ispartofjcr4.484
dc.relation.ispartofsjr2,135
dc.relation.ispartofsjr2,135
dc.rights.accessRightsAcesso restritopt
dc.sourceScopus
dc.subjectApplied pressure
dc.subjectDensity of state
dc.subjectDensity-of-states analysis
dc.subjectElectronic and structural properties
dc.subjectEquation of state
dc.subjectPeriodic calculations
dc.subjectUniaxial pressures
dc.subjectVibrational properties
dc.subjectDispersions
dc.subjectElectronic properties
dc.subjectEquations of state
dc.subjectHydraulics
dc.subjectHydrodynamics
dc.subjectTitanium dioxide
dc.titleHydrostatic and [001] uniaxial pressure on anatase TiO2 by periodic B3LYP-D* calculationsen
dc.typeArtigopt
dcterms.licensehttp://pubs.acs.org/paragonplus/copyright/jpa_form_a.pdf
dspace.entity.typePublication
relation.isOrgUnitOfPublicationbc74a1ce-4c4c-4dad-8378-83962d76c4fd
relation.isOrgUnitOfPublication.latestForDiscoverybc74a1ce-4c4c-4dad-8378-83962d76c4fd
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Química, Araraquarapt
unesp.departmentBioquímica e Tecnologia - IQpt

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