Structure and properties of manganese-substituted hydroxyapatite

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Abstract

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.

About the authors

V. S. Bystrov

Institute of Mathematical Problems of Biology of the Russian Academy of Sciences, Keldysh Institute of Applied Mathematics of the Russian Academy of Sciences

Author for correspondence.
Email: vsbys@mail.ru
Russian Federation, Pushchino, 142290

E. V. Paramonova

Institute of Mathematical Problems of Biology of the Russian Academy of Sciences, Keldysh Institute of Applied Mathematics of the Russian Academy of Sciences

Email: vsbys@mail.ru
Russian Federation, Pushchino, 142290

L. A. Avakyan

Southern Federal University

Email: vsbys@mail.ru

Faculty of Physics

Russian Federation, Rostov-on-Don, 344090

S. V. Makarova

Institute of Solid-State Chemistry and Mechanochemistry of the Siberian Branch of of the Russian Academy of Sciences

Email: vsbys@mail.ru
Russian Federation, Novosibirsk, 630090

N. V. Bulina

Institute of Solid-State Chemistry and Mechanochemistry of the Siberian Branch of of the Russian Academy of Sciences

Email: vsbys@mail.ru
Russian Federation, Novosibirsk, 630090

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