Spectral and quantum-mechanical study of electronic structure of ultradispersed calcium hydroxyapatite
Vernadsky National Library of Ukraine
Переглянути архів Інформація| Поле | Співвідношення | |
| Title |
Spectral and quantum-mechanical study of electronic structure of ultradispersed calcium hydroxyapatite
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| Creator |
Shpak, A.P.
Karbovskii, V.L. Vakhney, A.G. Kluyenko, L.P. |
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| Subject |
Surface properties of inorganic materials
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| Description |
The regularities of electronic structure of calcium hydroxyapatite samples of different genealogy were investigated by X-ray, IR spectroscopy methods and by quantum-mechanical calculations - Xa and LMTO (methods of the band theory). The evolution of valence band and charge states of atoms is described. It was established that distribution of p- and d-electronic states of calcium in samples of calcium hydroxyapatite of different origin is practically identical. Beside a high ionic component, covalent and hydrogen bonds are present in calcium hydroxyapatite. The indirect metal-metal interaction is observed in a metal sublattice. It was shown that a sublattice of the phosphatic tetrahedra determines the shape and main features of a valence band of calcium hydroxyapatite. The lack of a part of calcium ions in the nonstoichiometric samples results in weakening of P-O bond within a mirror plane. An influence of the crystal-ultradispersed state transition on the shaping of X-ray emission spectra was first investigated. Considerable localisation of metal d-states is observed in the ultradispersed hydroxyapatite samples.
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| Date |
2017-11-20T18:27:04Z
2017-11-20T18:27:04Z 2002 |
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| Type |
Article
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| Identifier |
Spectral and quantum-mechanical study of electronic structure of ultradispersed calcium hydroxyapatite / A.P. Shpak, V.L. Karbovskii, A.G. Vakhney, L.P. Kluyenko // Поверхность. — 2002. — Вип. 7-8. — С. 57-68. — Бібліогр.: 12 назв. — англ.
XXXX-0106 http://dspace.nbuv.gov.ua/handle/123456789/126352 |
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| Language |
en
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| Relation |
Поверхность
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| Publisher |
Інститут хімії поверхні ім. О.О. Чуйка НАН України
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