TITLE

The effects of hydroxyl groups on Ca adsorption on rutile surfaces: a first-principles study

AUTHOR(S)
Xiong Lu; Hong-ping Zhang; Yang Leng; Liming Fang; Shuxin Qu; Bo Feng; Jie Weng; Nan Huang
PUB. DATE
January 2010
SOURCE
Journal of Materials Science: Materials in Medicine;Jan2010, Vol. 21 Issue 1, p1
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Hydroxyl groups on titanium surfaces have been believed to play an important role in absorbing Ca in solution, which is crucial in the formation of bioactive calcium phosphates both in vitro and in vivo. CASTEP, a first-principles density functional theory (DFT) code, was employed to investigate Ca adsorption on various rutile (110) surfaces in order to clarify how hydroxyl groups effect Ca adsorption. The surfaces modeled in the present study include a bare rutile (110) surface, a hydroxylated rutile (110) surface, an oxidized rutile (110) surface, and a rutile (110) surface bonded with mixed OH groups and water. The results reveal that not all OH groups favors to attract Ca adsorption and loosely bonded OH and water on a rutile surface actually combine with Ca during adsorption. An oxidized rutile surface has the highest ability to attract Ca atoms, which partially explains that alkali-treated Ti surfaces could induce hydroxyapatite formation in alkaline environments.
ACCESSION #
47481424

 

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