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

Ferroelectrics 2015
Anna Bystrova, Jurijs Dehtjars, A.I Popov, J Coutinho, V S Bystrov

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 6.5 eV and photoluminescence experimental data from synchrotron DESY up to 30 eV. 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.

Keywords
defects | DOS | Hydroxyapatite | inter-nodes | modeling | photo-electron | photoluminescence | vacancies | work function
DOI
10.1080/00150193.2015.995580
Hyperlink
http://www.tandfonline.com/doi/abs/10.1080/00150193.2015.995580

Bystrova, A., Dehtjars, J., Popov, A., Coutinho, J., Bystrov, V. Modified Hydroxyapatite Structure and Properties: Modeling and Synchrotron Data Analysis of Modified Hydroxyapatite Structure. Ferroelectrics, 2015, Vol.475, Iss.1, pp.135-147. ISSN 0015-0193. Available from: doi:10.1080/00150193.2015.995580

Publication language
English (en)