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Surface modified hydroxyapatites with various functionalized nanostructures: computational studies of the vacancies in HAp

2017Journal article Restricted access
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dc.contributor.authorBystrova, V. S.
dc.contributor.authorParamonova, E. V.
dc.contributor.authorBystrova, A. V.
dc.contributor.authorPullar, R. C.
dc.contributor.authorKopyl, S.
dc.contributor.authorTobaldi, D. M.
dc.contributor.authorPiccirillo, C.
dc.contributor.authorAvakyan, L. A.
dc.contributor.authorCoutinho, J.
dc.date.accessioned2018-11-07T16:00:16Z
dc.date.available2018-11-07T16:00:16Z
dc.date.issued2017
dc.description.abstractHydroxyapatite (HAp) has structural features that define its basic physical properties, which have an important role at the surface, and it is one of the most used materials in bone implants. In this work, we present a density functional modeling (DFT) study of HAp both as bulk and with special HAp models with various defects, especially oxygen vacancies in HAp surface layers, which can also determine photocatalytic properties, confirmed experimentally. The first-principles calculations of bulk and modified HAp were carried out using local basis (AIMPRO) and plane-wave (VASP) codes. Data obtained are analyzed using both approaches, and compared.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationBystrov, V.S., Paramonova, E.V., Dekhtyar, Y.D., Bystrova, A. V., Pullar, R. C., Kopyl, S., ...Coutinho, J. (2017). Surface modified hydroxyapatites with various functionalized nanostructures: Computational studies of the vacancies in Hap. Ferroelectrics, 509(1), 105-112pt_PT
dc.identifier.doi10.1080/00150193.2017.1294436pt_PT
dc.identifier.eid85019150777
dc.identifier.eissn1563-5112
dc.identifier.issn0015-0193
dc.identifier.urihttp://hdl.handle.net/10400.14/26004
dc.identifier.wos000401196300015
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherTaylor & Francispt_PT
dc.relation15-01-04924
dc.relationENVIRONMENTALLY SUSTAINABLE CERAMICS FOR APPLICATIONS AS MULTIFUNCTIONAL PHOTOCATALYST
dc.subjectHydroxyapatitept_PT
dc.subjectOptical band gap energypt_PT
dc.subjectDensity of statespt_PT
dc.subjectPhotocatalysispt_PT
dc.subjectDensity functional theorypt_PT
dc.titleSurface modified hydroxyapatites with various functionalized nanostructures: computational studies of the vacancies in HAppt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleENVIRONMENTALLY SUSTAINABLE CERAMICS FOR APPLICATIONS AS MULTIFUNCTIONAL PHOTOCATALYST
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/FARH/SFRH%2FBPD%2F97115%2F2013/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/5876/UID%2FCTM%2F50025%2F2013/PT
oaire.citation.endPage112
oaire.citation.issue1
oaire.citation.startPage105
oaire.citation.titleFerroelectricspt_PT
oaire.citation.volume509
oaire.fundingStreamFARH
oaire.fundingStream5876
person.familyNamePullar
person.familyNameKopyl
person.familyNameTobaldi
person.familyNamePiccirillo
person.familyNameAvakyan
person.givenNameRobert
person.givenNameSvitlana
person.givenNameDavid Maria
person.givenNameClara
person.givenNameLeon
person.identifier646900
person.identifier962551
person.identifier.ciencia-idD51F-B2C3-B82C
person.identifier.ciencia-id2E14-C379-367C
person.identifier.ciencia-id6515-3493-6B27
person.identifier.ciencia-id391B-75ED-6983
person.identifier.orcid0000-0001-6844-4482
person.identifier.orcid0000-0003-3347-8628
person.identifier.orcid0000-0002-0112-8570
person.identifier.orcid0000-0002-6339-716X
person.identifier.orcid0000-0002-7216-7905
person.identifier.ridO-1587-2013
person.identifier.ridN-8206-2013
person.identifier.ridA-1861-2014
person.identifier.scopus-author-id7005072268
person.identifier.scopus-author-id7003296532
person.identifier.scopus-author-id6603222665
person.identifier.scopus-author-id16319626100
person.identifier.scopus-author-id7004621626
person.identifier.scopus-author-id8502768700
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsrestrictedAccesspt_PT
rcaap.typearticlept_PT
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