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Publikācija: A Computational Study of the Properties and Surface Interactions of Hydroxyapatite

Publication Type Scientific article indexed in SCOPUS or WOS database
Funding for basic activity Unknown
Defending: ,
Publication language English (en)
Title in original language A Computational Study of the Properties and Surface Interactions of Hydroxyapatite
Field of research 1. Natural sciences
Sub-field of research 1.3 Physical sciences
Authors V.S. Bystrov
E.V. Paramonova
M.E.V. Costa
C. Santos
M. Almeida
S. Kopyl
Jurijs Dehtjars
Anna Bystrova
E.I. Maevsky
R.C. Pullar
A.L. Kholkin
Keywords hydroxyapatite, modeling, structures and properties, surface interactions
Abstract Hydroxyapatite (HAP, Ca10(PO4)6(OH)2) was studied from first principles approaches using the local density approximation (LDA) method in combination with various quantum-chemical (QM) and molecular mechanical (MM) methods from HypemChem 7.5/8.0. The data then were used for studies of HAP structures, and the interactions of HAP clusters with ionic species such as citrates. Computed data show that HAP can co-exist in different phases at room temperature, as both hexagonal and monoclinic. Special interest is connected with the ordered monoclinic structure, which could reveal piezoelectric properties. Obtained data on HAP interactions with citrates show the formation of differing HAP nanostructure forms, depending upon the concentration of citrate present.
DOI: 10.1080/00150193.2013.822774
Hyperlink: http://www.tandfonline.com/doi/full/10.1080/00150193.2013.822774#.UtksVNJ_uSo 
Reference Bystrov, V., Paramonova, E., Costa, M., Santos, C., Almeida, M., Kopyl, S., Dehtjars, J., Bystrova, A., Maevsky, E., Pullar, R., Kholkin, A. A Computational Study of the Properties and Surface Interactions of Hydroxyapatite. Ferroelectrics, 2013, Vol.449, Iss.1, pp.94-101. ISSN 0015-0193. e-ISSN 0015-0193. Available from: doi:10.1080/00150193.2013.822774
Additional information Citation count:
ID 17743