Journal of the Korean Ceramic Society (한국세라믹학회지)

The Korean Ceramic Society (한국세라믹학회)
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Molecular Orbital Calculation on the Conflguration of Hydroxyl Group in Hexagonal Hydroxyapatite

  • Chang, Myung-Chul (School of Material Science add Chemical Engineering, Kunsan National University)
  • Published : 2005.05.01
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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.

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