期刊
FERROELECTRICS
卷 475, 期 1, 页码 135-147出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00150193.2015.995580
关键词
photoluminescence; defects; inter-nodes; vacancies; photo-electron; work function; modeling; DOS; Hydroxyapatite
资金
- FCT (Portugal) [SFRH/BPD/22230/2005]
- Fundação para a Ciência e a Tecnologia [SFRH/BPD/22230/2005] Funding Source: FCT
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.
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