Condensed Matter Physics, 2006, vol. 9, No. 4(48), p.669-680, English
DOI:10.5488/CMP.9.4.669
Title:
Ab initio modelling of calcium phosphate clusters and their vibrational spectra
Author(s):
| I.E.Boldeskul
(IInstitute of Applied Physics, National Academy of
Sciences of Ukraine, 58 Petropavlovskaya Str., 40030 Sumy,
Ukraine)
,
|
| L.F.Sukhodub
(Institute of Applied Physics, National
Academy of Sciences of Ukraine, 58 Petropavlovskaya Str., 40030
Sumy, Ukraine)
,
|
| A.N.Kalinkevich
(Institute of Applied Physics,
National Academy of Sciences of Ukraine, 58 Petropavlovskaya Str.,
40030 Sumy, Ukraine)
,
|
| V.D.Khavryutchenko
(Institute of Sorption
and Problems of Endoecology, National Academy of Sciences of
Ukraine, 13 General Naumov Str., 03164 Kiev, Ukraine)
|
Calcium phosphate and hydroxylcalcium phosphate clusters that
model amorphous phase elementary unit cells as well as their
vibrational spectra were calculated by ab initio quantum chemical
method using GAMESS code. Normal coordinate analysis was
accomplished for phosphate anion, tricalcium phosphate and
hydroxylapatite. Calculated IR-spectra and spectra of inelastic
neutron scattering were defined in comparison with experimental
data. It was shown that within the suggested approach, vibrational
spectroscopy appears to be a reliable method of verifying the
quantum chemical calculated structure versus the experimental
data.
Key words:
molecular simulation, cluster approximation, calcium phosphate, hydroxyapatite,
normal coordinate analysis
PACS:
31.15.Ar, 61.46.Bc, 87.68.+z, 87.15.-v
|