KFU. Card publication. A DFT, X- and W-band EPR and ENDOR Study of Nitrogen-Centered Species in (Nano)Hydroxyapatite

KAZAN
FEDERAL UNIVERSITY

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A DFT, X- AND W-BAND EPR AND ENDOR STUDY OF NITROGEN-CENTERED SPECIES IN (NANO)HYDROXYAPATITE

Form of presentation

Articles in international journals and collections

Year of publication

2014

Authors, employees of KFU

Biktagirov Timur Bulatovich, author

Gafurov Marat Revgerovich, author

Mamin Georgiy Vladimirovich, author

Orlinskiy Sergey Borisovich, author

Bibliographic description in the original language

Marat Gafurov, Timur Biktagirov, Georgy Mamin, Sergei Orlinskii. A DFT, X- and W-band EPR and ENDOR Study of Nitrogen-Centered Species in (Nano)Hydroxyapatite. Applied Magnetic Resonance 45(11), 1189-1203 (2014). DOI: 10.1007/s00723-014-0572-0

Annotation

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.

Keywords

Solid State Physics, Inorganic Chemistry, Spectroscopy, Physical Chenmistry

The name of the journal

Applied Magnetic Resonance

URL

http://link.springer.com/article/10.1007/s00723-014-0572-0

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=86574&p_lang=2

Full metadata record

Field DC	Value	Language
dc.contributor.author	Biktagirov Timur Bulatovich	ru_RU
dc.contributor.author	Gafurov Marat Revgerovich	ru_RU
dc.contributor.author	Mamin Georgiy Vladimirovich	ru_RU
dc.contributor.author	Orlinskiy Sergey Borisovich	ru_RU
dc.date.accessioned	2014-01-01T00:00:00Z	ru_RU
dc.date.available	2014-01-01T00:00:00Z	ru_RU
dc.date.issued	2014	ru_RU
dc.identifier.citation	�arat Gafurov, Timur Biktagirov, Georgy Mamin, Sergei Orlinskii. A DFT, X- and W-band EPR and ENDOR Study of Nitrogen-Centered Species in (Nano)Hydroxyapatite. Applied Magnetic Resonance 45(11), 1189-1203 (2014). DOI: 10.1007/s00723-014-0572-0	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=86574&p_lang=2	ru_RU
dc.description.abstract	Applied Magnetic Resonance	ru_RU
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.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	Solid State Physics	ru_RU
dc.subject	Inorganic Chemistry	ru_RU
dc.subject	Spectroscopy	ru_RU
dc.subject	Physical Chenmistry	ru_RU
dc.title	A DFT, X- and W-band EPR and ENDOR Study of Nitrogen-Centered Species in (Nano)Hydroxyapatite	ru_RU
dc.type	Articles in international journals and collections	ru_RU