Modified Hydroxyapatite Structure and Properties: Modeling and Synchrotron Data Analysis of Modified Hydroxyapatite Structure


First principle modeling and calculations of hydroxyapatite both native and surface modified and having various defects (OH vacancies, H inter-nodes) were performed. Local Density Approximation method used with calculations of Density of States allows us to analyze the experimental obtained work function data. Molecular modeling was confirmed by photo-electron measurements up to 6.5eV and photoluminescence experimental data from synchrotron DESY up to 30eV. Brief analysis of the influence of heating, microwave radiation, hydrogenation, and synchrotron radiation on hydroxyapatite surface is presented in this work. New data on the structure of modified hydroxyapatite are obtained.

subject category

Materials Science; Physics


Bystrova, AV; Dekhtyar, YD; Popov, AI; Coutinho, J; Bystrov, VS

our authors



VB acknowledges financial support via FCT Grant No. SFRH/BPD/22230/2005 (Portugal).

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