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J. Korean Ceram. Soc. > Volume 42(5); 2005 > Article
Journal of the Korean Ceramic Society 2005;42(5): 304.
doi: https://doi.org/10.4191/kcers.2005.42.5.304
Molecular Orbital Calculation on the Conflguration of Hydroxyl Group in Hexagonal Hydroxyapatite
Myung-Chul Chang
School of Material Science add Chemical Engineering, Kunsan National University
ABSTRACT
The possible configurations of hydroxyl group in hexagonal hydroxyapatite were identified through molecular orbital calculation. The molecular orbital interaction between O and H in hydroxyl column was analyzed using charge variation and Bond Overlap Population (BOP). We supposed 5 kinds of O-H bond configurations as cluster types of I, II, III, IV, and V. Mulliken's population analysis was applied to evaluate ionic charges of O, H, P, and Ca ions, and BOPs (Bond Overlap Populations) in order to discuss the bond strength change by the atomic arrangement. The stability of each O-H bond configuration was analyzed using bond overlap and ionic charge.
Key words: Hydroxyapatite, Molecular orbital, Bond configuration
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