Structure and properties of manganese-substituted hydroxyapatite
The results of calculations of the substitution of calcium atoms for manganese in hydroxyapatite using functional theory methods are presented. Changes in the parameters and volume of the cell, energy bands and energy of substitution formation with increasing number of substitutions in different calcium positions (types 1 and 2) are analyzed in comparison with experimental data. It has been shown that the replacement of calcium cations with manganese occurs predominantly at the type 2 calcium position.
Authors
- Ekaterina Paramonova (ORCID: https://orcid.org/0000-0001-9812-2206)
- L. A. Avakyan (ORCID: https://orcid.org/0000-0002-7216-7905)
- Svetlana V. Makarova (ORCID: https://orcid.org/0000-0002-0770-5914)
- Н. В. Булина (ORCID: https://orcid.org/0000-0003-4751-0705)
- V. S. Bystrov
Institutions
- Southern Federal University (RU)
- Institute of Solid State Chemistry and Mechanochemistry (RU)
- Institute of Mathematical Problems of Biology (RU)
- Keldysh Institute of Applied Mathematics (RU)
Publication Details
- Journal
- Известия Российской академии наук Серия физическая
- Published
- 2024-12-23
- DOI
- https://doi.org/10.31857/s0367676524050133
- Primary Topic
- Bone Tissue Engineering Materials
- Type
- article
- Field-Weighted Citation Impact
- 0.00