The Interplay of manganese and nitrate in hydroxyapatite nanoparticles as revealed by pulsed EPR and DFT
The interplay of oppositely charged substitutions in the structure of hydroxyapatite (HAp) nanopowders is investigated on the atomic level by pulsed electron paramagnetic resonance (EPR) technique and ab initio density functional theory calculations. Benefits of EPR to determine Mn(2+) ions in nano-...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2015-08, Vol.17 (31), p.20331-20337 |
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| container_issue | 31 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | Gafurov, Marat Biktagirov, Timur Mamin, Georgy Klimashina, Elena Putlayev, Valery Kuznetsova, L Orlinskii, Sergei |
| description | The interplay of oppositely charged substitutions in the structure of hydroxyapatite (HAp) nanopowders is investigated on the atomic level by pulsed electron paramagnetic resonance (EPR) technique and ab initio density functional theory calculations. Benefits of EPR to determine Mn(2+) ions in nano-HAp samples are demonstrated. A simple approach based on the measurements of electron spin relaxation times allowed observing the strong influence of fast-relaxing Mn(2+) ions on the relaxation characteristics of the nitrate ions (NO3(-)/NO3(2-)) incorporated in trace amounts. Based on the results of ab initio calculations, we show the propensity of Mn(2+) and NO3(-)/NO3(2-) to associate within the HAp crystal lattice. This could have a direct impact on the functional properties of the material especially to resorption and ion exchange. Furthermore, such an effect can increase a propensity of undesired impurities to incorporate into the doped nanocrystals. |
| doi_str_mv | 10.1039/c5cp01986a |
| format | Article |
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Benefits of EPR to determine Mn(2+) ions in nano-HAp samples are demonstrated. A simple approach based on the measurements of electron spin relaxation times allowed observing the strong influence of fast-relaxing Mn(2+) ions on the relaxation characteristics of the nitrate ions (NO3(-)/NO3(2-)) incorporated in trace amounts. Based on the results of ab initio calculations, we show the propensity of Mn(2+) and NO3(-)/NO3(2-) to associate within the HAp crystal lattice. This could have a direct impact on the functional properties of the material especially to resorption and ion exchange. 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Benefits of EPR to determine Mn(2+) ions in nano-HAp samples are demonstrated. A simple approach based on the measurements of electron spin relaxation times allowed observing the strong influence of fast-relaxing Mn(2+) ions on the relaxation characteristics of the nitrate ions (NO3(-)/NO3(2-)) incorporated in trace amounts. Based on the results of ab initio calculations, we show the propensity of Mn(2+) and NO3(-)/NO3(2-) to associate within the HAp crystal lattice. This could have a direct impact on the functional properties of the material especially to resorption and ion exchange. Furthermore, such an effect can increase a propensity of undesired impurities to incorporate into the doped nanocrystals.</description><subject>Atomic structure</subject><subject>Durapatite - chemistry</subject><subject>Electron paramagnetic resonance</subject><subject>Electron spin</subject><subject>Electron Spin Resonance Spectroscopy</subject><subject>Hydroxyapatite</subject><subject>Manganese - chemistry</subject><subject>Mathematical analysis</subject><subject>Models, Molecular</subject><subject>Molecular Conformation</subject><subject>Nanoparticles</subject><subject>Nanoparticles - chemistry</subject><subject>Nanostructure</subject><subject>Nitrates</subject><subject>Nitrates - chemistry</subject><subject>Quantum Theory</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqNkc1Lw0AQxRdRbK1e_ANkjyJEZ7MfTY4ltlooWKSewyY7sZF8uZuI-e-Nbe3Z0zwePx4z8wi5ZnDPgIcPqUwbYGGg9AkZM6G4F0IgTo96qkbkwrkPAGCS8XMy8hULwQ_YmGw3W6TLqkXbFLqndUZLXb3rCh1SXRla5a3VLdK8otve2Pq7141u88GpdFU32rZ5WqCj2lGLX6gLNDTpadMVblDz9esu5XGxuSRnmR7Mq8OckLfFfBM9e6uXp2U0W3kp96H1OEdfyESbYW3Jg9RAgkJmCEoxoY2BUAnDfWWUEpAYAUokTKBCTFDyqeATcrvPbWz92aFr4zJ3KRbFcFPduZhNWRDKkPnhP1AAFfjKZwN6t0dTWztnMYsbm5fa9jGD-LeEOJLRelfCbIBvDrldUqI5on9f5z-J2oFN</recordid><startdate>20150821</startdate><enddate>20150821</enddate><creator>Gafurov, Marat</creator><creator>Biktagirov, Timur</creator><creator>Mamin, Georgy</creator><creator>Klimashina, Elena</creator><creator>Putlayev, Valery</creator><creator>Kuznetsova, L</creator><creator>Orlinskii, Sergei</creator><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20150821</creationdate><title>The Interplay of manganese and nitrate in hydroxyapatite nanoparticles as revealed by pulsed EPR and DFT</title><author>Gafurov, Marat ; 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| fulltext | fulltext |
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| ispartof | Physical chemistry chemical physics : PCCP, 2015-08, Vol.17 (31), p.20331-20337 |
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| source | MEDLINE; Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Atomic structure Durapatite - chemistry Electron paramagnetic resonance Electron spin Electron Spin Resonance Spectroscopy Hydroxyapatite Manganese - chemistry Mathematical analysis Models, Molecular Molecular Conformation Nanoparticles Nanoparticles - chemistry Nanostructure Nitrates Nitrates - chemistry Quantum Theory |
| title | The Interplay of manganese and nitrate in hydroxyapatite nanoparticles as revealed by pulsed EPR and DFT |
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