Structure and Properties of Manganese-Substituted Hydroxyapatite
摘要
Abstract
The results of calculations of the substitution of manganese cations for calcium cations in hydroxyapatite using density functional theory methods were presented. Changes in the unit cell parameters and unit cell volume, the energy bands, and the energy of substitution formation with increasing number of substitutions in different calcium positions (sites 1 and 2) were analyzed in comparison with experimental data. It was shown that the substitution of manganese cations for calcium cations occurs predominantly in the site 2 calcium position.