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dc.contributor.author | Gafurov M. | |
dc.contributor.author | Biktagirov T. | |
dc.contributor.author | Mamin G. | |
dc.contributor.author | Orlinskii S. | |
dc.date.accessioned | 2018-09-18T20:11:02Z | |
dc.date.available | 2018-09-18T20:11:02Z | |
dc.date.issued | 2014 | |
dc.identifier.issn | 0937-9347 | |
dc.identifier.uri | https://dspace.kpfu.ru/xmlui/handle/net/137345 | |
dc.description.abstract | Incorporation of the nitrogen-containing impurities in hydroxyapatite (HAp) powders with the sizes of the crystallites of (20-50) nm was studied using first-principles modeling combined with the multi-frequency (9 and 94 GHz) electron paramagnetic resonance (EPR) methods. It is shown that the observed EPR spectra are undoubtedly due to the presence of the bulk radiation-induced NO3 2- radicals. This conclusion is based on spin-polarized density functional theory calculations of spectroscopic parameters within gauge-including projector augmented wave framework followed by the exact comparison of the simulated EPR and electron-nuclear double resonance spectra with the experimental findings. In addition, a comprehensive analysis of the simulated properties allows us to suggest that the paramagnetic centers preferably occupy PO4 3- sites in the HAp structure. © 2014 Springer-Verlag Wien. | |
dc.relation.ispartofseries | Applied Magnetic Resonance | |
dc.title | A DFT, X- and W-band EPR and ENDOR Study of Nitrogen-Centered Species in (Nano)Hydroxyapatite | |
dc.type | Article in Press | |
dc.collection | Публикации сотрудников КФУ | |
dc.source.id | SCOPUS09379347-2014-SID84906651368 |