Kazan Federal University Digital Repository

Combination of EPR measurements and DFT calculations to study nitrate impurities in the carbonated nanohydroxyapatite

Show simple item record

dc.contributor.author Biktagirov T.
dc.contributor.author Gafurov M.
dc.contributor.author Mamin G.
dc.contributor.author Klimashina E.
dc.contributor.author Putlayev V.
dc.contributor.author Orlinskii S.
dc.date.accessioned 2018-09-18T20:19:37Z
dc.date.available 2018-09-18T20:19:37Z
dc.date.issued 2014
dc.identifier.issn 1089-5639
dc.identifier.uri https://dspace.kpfu.ru/xmlui/handle/net/138746
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 NO3 2- radicals in the HAp nanocrystals of Ca10-xNa x(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 NO3 2- 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 NO3 2- radicals located in the positions of the PO4 group only. It is shown that with the increase in x, the carbonate ions substitute the NO3 2-/NO3 - ions. DFT calculations confirm that carbonate incorporation in HAp structure is energetically more favorable than the formation of the nitrate defect. © 2014 American Chemical Society.
dc.relation.ispartofseries Journal of Physical Chemistry A
dc.title Combination of EPR measurements and DFT calculations to study nitrate impurities in the carbonated nanohydroxyapatite
dc.type Article
dc.relation.ispartofseries-issue 8
dc.relation.ispartofseries-volume 118
dc.collection Публикации сотрудников КФУ
dc.relation.startpage 1519
dc.source.id SCOPUS10895639-2014-118-8-SID84897672436


Files in this item

This item appears in the following Collection(s)

  • Публикации сотрудников КФУ Scopus [24551]
    Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.

Show simple item record

Search DSpace


Advanced Search

Browse

My Account

Statistics