Ab initio modelling of calcium phosphate clusters and their vibrational spectra

Condensed Matter Physics

Volumn 9, Issue 4, 2006, Pages 669-679

  Boldeskul, I E ^a   Sukhodub, L F ^a   Kalinkevich, A N ^a   Khavryutchenko, V D ^b  

^a INSTITUTE OF APPLIED PHYSICS   (Ukraine)

^b NAS of Ukraine   (Ukraine)

Author keywords

Calcium phosphate; Cluster approximation; Hydroxyapatite; Molecular simulation; Normal coordinate analysis

Indexed keywords

EID: 33846138661     PISSN: 1607324X     EISSN: None     Source Type: Journal    
DOI: 10.5488/CMP.9.4.669     Document Type: Article

References (15)

1. Inorganic Phosphate Materials, ed. by Kanazava T. Elsevier Science Publishing B.V., 1989.
2. Shpak A.P., Karbovskii V.L., Trachevskii V.V. Apatites Kiev, Akademperiodika, 2002 (in Russian).
3. Shpak A.P., Karbovskii V.L., Trachevskii V.V., Didenko R.V., Kurgan N.A., Smolyak S.S., Metallophysics and modern technologies, 2003, 25, No. 10, 1303 (in Russian).
4. Pilipenko V.V., Moseke C., Boeling O., Sukhodub L.F., Sulkio-Cleff B., Reports of National Academy of Sciences of Ukraine, 2002, 5, 123.
5. Pilipenko V.V., Sukhodub L.B., Moseke C., Sulkio-Cleff B., Visnyk Kharkivs'kogo Universitetu, 2002, 2, 126.
6. Sukhodub L.F., Pilipenko V.V., Moseke C., Kalinkevich A.N., Sukhodub L.B., Boeling O., Sulkio-Cleff B., Reports of the National Academy of Sciences of Ukraine. 2000, 4, 128.
7. Fritsh H-W., Shmidt I., Kohl P., Jungclas H., Duschner H., Int. J. Mass Spectrom. Ion Process, 1993, 126, 196.
8. Slosarczyk A., Piekarczyk J., Ceramica International, 1999, 25, 565.
9. Zeng H., Lancefield W.R., Biomaterials, 2000, 21, 30.
10. Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S., Windus T.L., Dupuis M., Montgomery J.A., Jr., General Atomic and Molecular Electronic Structure System., J. Computational Chem., 1993, 14, No. 11, 1363. http://www.ms.gameslab/gov/GAMES/pcgamess.shtml
11. Khavryutchenko V., Garapon J., Poumellec B., Modelling Simul. Mater. Sci. Eng., 2002, 9, 483.
12. Nakamoto K., Infrared and Raman Spectra of Inorganic and Coordination Compounds, Mir, Moscow, 1991. 536 (in Russian).
13. Treboux G., Kanazaki N., Onuma K., Ito A., J. Phys. Chem. A, 1999, 103, 8120.
14. Khavryutchenko A.V., Khavryutchenko V.D., Stochastic global optimisation for the space structure: quantum chemical simulation of the relaxation and thermal simulation process, 10th International Seminar on "Neutron Scattering Investigations in Condensed Matter", Poznan, May 2003.
15. Mitchell P.C.H., Parker S.F., Simkiss K., Simmons J., Taylor M.G., J. Inorganic Biochem., 1996, 62, No. 3, 197.