Please use this identifier to cite or link to this item: http://hdl.handle.net/10773/20472
Full metadata record
DC FieldValueLanguage
dc.contributor.authorBystrov, V. S.pt
dc.contributor.authorCoutinho, J.pt
dc.contributor.authorBystrova, A. V.pt
dc.contributor.authorDekhtyar, Yu D.pt
dc.contributor.authorPullar, R. C.pt
dc.contributor.authorPoronin, A.pt
dc.contributor.authorPalcevskis, E.pt
dc.contributor.authorDindune, A.pt
dc.contributor.authorAlkan, B.pt
dc.contributor.authorDurucan, C.pt
dc.contributor.authorParamonova, E. V.pt
dc.date.accessioned2017-12-07T19:48:15Z-
dc.date.issued2015pt
dc.identifier.issn0022-3727pt
dc.identifier.urihttp://hdl.handle.net/10773/20472-
dc.description.abstractHydroxyapatite (HAp) was studied from a first principle approach using the local density approximation (LDA) method in AIMPRO code, in combination with various quantum mechanical (QM) and molecular mechanical (MM) methods from HypemChem 7.5/8.0. The data obtained were used for studies of HAp structures, the physical properties of HAp (density of electronic states-DOS, bulk modulus etc) and defects in HAp. Computed data confirmed that HAp can co-exist in different phases-hexagonal and monoclinic. Ordered monoclinic structures, which could reveal piezoelectric properties, are of special interest. The data obtained allow us to characterize the properties of the following defects in HAp: O, H and OH vacancies; H and OH interstitials; substitutions of Ca by Mg, Sr, Mn or Se, and P by Si. These properties reveal the appearance of additional energy levels inside the forbidden zone, shifts of the top of the valence band or the bottom of the conduction band, and subsequent changes in the width of the forbidden zone. The data computed are compared with other known data, both calculated and experimental, such as alteration of the electron work functions under different influences of various defects and treatments, obtained by photoelectron emission. The obtained data are very useful, and there is an urgent need for such analysis of modified HAp interactions with living cells and tissues, improvement of implant techniques and development of new nanomedical applications.pt
dc.language.isoengpt
dc.publisherIOP PUBLISHING LTDpt
dc.relationinfo:eu-repo/grantAgreement/FCT/SFRH/SFRH%2FBPD%2F22230%2F2005/PTpt
dc.relationinfo:eu-repo/grantAgreement/FCT/COMPETE/132964/PTpt
dc.relationinfo:eu-repo/grantAgreement/FCT/5876/147332/PTpt
dc.rightsrestrictedAccesspor
dc.subjectMONOCLINIC HYDROXYAPATITEpt
dc.subjectCOMPUTER-SIMULATIONpt
dc.subjectREFINEMENTpt
dc.subjectSILICONpt
dc.subjectBONEpt
dc.subjectOHpt
dc.titleComputational study of hydroxyapatite structures, properties and defectspt
dc.typearticlept
dc.peerreviewedyespt
ua.distributioninternationalpt
degois.publication.issue19pt
degois.publication.titleJOURNAL OF PHYSICS D-APPLIED PHYSICSpt
degois.publication.volume48pt
dc.date.embargo10000-01-01-
dc.relation.publisherversion10.1088/0022-3727/48/19/195302pt
dc.identifier.doi10.1088/0022-3727/48/19/195302pt
Appears in Collections:CICECO - Artigos



FacebookTwitterLinkedIn
Formato BibTex MendeleyEndnote Degois 

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.