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 |
|