| Форма представления | Статьи в зарубежных журналах и сборниках |
| Год публикации | 2014 |
|
Биктагиров Тимур Булатович, автор
Гафуров Марат Ревгерович, автор
Мамин Георгий Владимирович, автор
Орлинский Сергей Борисович, автор
|
| Библиографическое описание на языке оригинала |
Мarat 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 |
| Аннотация |
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. |
| Ключевые слова |
Solid State Physics, Inorganic Chemistry, Spectroscopy, Physical Chenmistry |
| Название журнала |
Applied Magnetic Resonance
|
| URL |
http://link.springer.com/article/10.1007/s00723-014-0572-0 |
| Пожалуйста, используйте этот идентификатор, чтобы цитировать или ссылаться на эту карточку |
https://repository.kpfu.ru/?p_id=86574 |
Полная запись метаданных  |
| Поле DC |
Значение |
Язык |
| dc.contributor.author |
Биктагиров Тимур Булатович |
ru_RU |
| dc.contributor.author |
Гафуров Марат Ревгерович |
ru_RU |
| dc.contributor.author |
Мамин Георгий Владимирович |
ru_RU |
| dc.contributor.author |
Орлинский Сергей Борисович |
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 |
Мarat 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/?p_id=86574 |
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 |
Статьи в зарубежных журналах и сборниках |
ru_RU |
|
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