KFU. Card publication. Combination of EPR Measurements and DFT Calculations To Study Nitrate Impurities in the Carbonated Nanohydroxyapatite

KAZAN
FEDERAL UNIVERSITY

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COMBINATION OF EPR MEASUREMENTS AND DFT CALCULATIONS TO STUDY NITRATE IMPURITIES IN THE CARBONATED NANOHYDROXYAPATITE

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

Timur Biktagirov, Marat Gafurov, Georgy Mamin, Elena Klimashina, Valery Putlayev, and Sergei Orlinskii Combination of EPR Measurements and DFT Calculations To Study Nitrate Impurities in the Carbonated Nanohydroxyapatite J. Phys. Chem. A, 2014, 118 (8), pp 1519–1526 DOI: 10.1021/jp410900m

Annotation

J PHYS CHEM A

Keywords

HAp, nanostructures, EPR, DFT

The name of the journal

J PHYS CHEM A

URL

http://pubs.acs.org/doi/abs/10.1021/jp410900m

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

https://repository.kpfu.ru/eng/?p_id=79107&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	Timur Biktagirov, Marat Gafurov, Georgy Mamin, Elena Klimashina, Valery Putlayev, and Sergei Orlinskii Combination of EPR Measurements and DFT Calculations To Study Nitrate Impurities in the Carbonated Nanohydroxyapatite J. Phys. Chem. A, 2014, 118 (8), pp 1519–1526 DOI: 10.1021/jp410900m	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=79107&p_lang=2	ru_RU
dc.description.abstract	J PHYS CHEM A	ru_RU
dc.description.abstract	J PHYS CHEM A	ru_RU
dc.description.abstract	We demonstrate the application of the combined experimental?computational approach for studying the anionic impurities in hydroxyapatite (HAp). Influence of the carbonation level (x) on the concentration of the NO32? radicals in the HAp nanocrystals of Ca10?xNax(PO4)6?x(CO3)x(OH)2 with x in the range 0 < x < 2 and average sizes of 30 nm is investigated by different analytical methods including electron paramagnetic resonance (EPR). Stable NO32? radicals are formed under X-ray irradiation of nano-HAp samples from NO3? ions incorporated in trace amounts during the wet synthesis process. Density functional theory (DFT) based calculations show energetic preference for the PO4 group substitution by NO3? ions. Comparison of the calculated and experimental spectroscopic parameters (g and hyperfine tensors) reveals that EPR detects the NO32? radicals located in the positions of the PO4 group only. It is shown that with the increase in x, the carbonate ions substitute the NO32?/NO3? ions. DFT calculations confirm that carbonate incorporation in HAp structure is energetically more favorable than the formation of the nitrate defect.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	HAp	ru_RU
dc.subject	nanostructures	ru_RU
dc.subject	EPR	ru_RU
dc.subject	DFT	ru_RU
dc.title	Combination of EPR Measurements and DFT Calculations To Study Nitrate Impurities in the Carbonated Nanohydroxyapatite	ru_RU
dc.type	Articles in international journals and collections	ru_RU