Version 1
: Received: 24 January 2024 / Approved: 24 January 2024 / Online: 25 January 2024 (06:35:44 CET)
How to cite:
Bystrov, V.S.; Paramonova, E.V.; Avakyan, L.A.; Makarova, S.V.; Bulina, N.V. Effect of Mn Substitution on Structural Features and Properties of Hydroxyapatite. Preprints2024, 2024011800. https://doi.org/10.20944/preprints202401.1800.v1
Bystrov, V.S.; Paramonova, E.V.; Avakyan, L.A.; Makarova, S.V.; Bulina, N.V. Effect of Mn Substitution on Structural Features and Properties of Hydroxyapatite. Preprints 2024, 2024011800. https://doi.org/10.20944/preprints202401.1800.v1
Bystrov, V.S.; Paramonova, E.V.; Avakyan, L.A.; Makarova, S.V.; Bulina, N.V. Effect of Mn Substitution on Structural Features and Properties of Hydroxyapatite. Preprints2024, 2024011800. https://doi.org/10.20944/preprints202401.1800.v1
APA Style
Bystrov, V.S., Paramonova, E.V., Avakyan, L.A., Makarova, S.V., & Bulina, N.V. (2024). Effect of Mn Substitution on Structural Features and Properties of Hydroxyapatite. Preprints. https://doi.org/10.20944/preprints202401.1800.v1
Chicago/Turabian Style
Bystrov, V.S., Svetlana Vitaljevna Makarova and Natalia Vasilievna Bulina. 2024 "Effect of Mn Substitution on Structural Features and Properties of Hydroxyapatite" Preprints. https://doi.org/10.20944/preprints202401.1800.v1
Abstract
Hydroxyapatite (HAP) is the main mineral component of bones and teeth. It is widely used in medicine as a bone filler and coating for implants to promote new bone growth. Ion substitutions into the HAP structure highly affect its properties. One of the important substituents is manganese. This paper presents the new results obtained by high-precision density functional theory calculations using hybrid functionals, for studies of the Mn/Ca substitutions in HAP in a wide manganese concentration range within 2x2x2 supercell model. The experimental data on the mechanochemical synthesis of HAP-Mn samples with different Mn concentrations are also presented. The comparison between experiment and theory showed good agreement: the HAP-Mg unit cell parameters and volume decrease with increasing degree of Mn/Ca substitution. It is shown that electronic energy levels appear inside the band gap Eg of HAP, which depend on the concentration of Mn and change the photo-excitation energy of HAP, making its effective value Eg* less than the band gap Eg, and generally changing the photoelectronic properties of HAP. It was established that the energies of formation of the substitutions Mn/Ca depend on the position of the Ca atom (Ca1 or Ca2) and on the concentration of manganese. It has been shown that the replacement of calcium cations with manganese occurs predominantly at the Ca2 position.
Keywords
hydroxyapatite; manganese substitution; density functional theory; lattice parameters; formation energy; mechanochemical synthesis; energy band levels; band gap
Subject
Physical Sciences, Condensed Matter Physics
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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