First Principles Studies of Hydroxyapatite Structure and Properties
Riga Technical University 53rd International Scientific Conference : Dedicated to the 150th Anniversary and the 1st Congress of World Engineers and Riga Polytechnical Institute: Digest 2012
Vladimir Bystrov, E. Costa, S. Kopyl, C. Santos, M. Almeida, Anna Bystrova, Jurijs Dehtjars

Results of first principles calculations of Hydroxyapatite (HAP) nanostructures in combination with computational molecular modeling by various methods are presented. The detailed explorations of the bulk and surface HAP properties are analyzed in this review. HAP structures and properties were studied from first principles approaches using ab initio Local Density Approximation (LDA) method in combination with various quantum-chemical (QM), including semi-empirical (PM3, etc.), Density Functional Theory (DFT) and molecular mechanical (MM+, OPLS, BIO CHARM) methods from HypemChem 7.5/8.0 package. The optimizations of lattice parameters and atoms positions were performed for hexagonal and monoclinic HAP structures with different orientation of hydroxyl group in HAP OH-channels.


Atslēgas vārdi
hydroxyapatite
Hipersaite
http://alephfiles.rtu.lv/TUA01/000036125_e.pdf#page=688

Bystrov, V., Costa, E., Kopyl, S., Santos, C., Almeida, M., Bystrova, A., Dehtjars, J. First Principles Studies of Hydroxyapatite Structure and Properties. No: Riga Technical University 53rd International Scientific Conference : Dedicated to the 150th Anniversary and the 1st Congress of World Engineers and Riga Polytechnical Institute: Digest, Latvija, Rīga, 10.-12. oktobris, 2012. Rīga: 2012, 688.-688.lpp. ISBN 978-9934-10-360-5.

Publikācijas valoda
English (en)
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