Probing the surface structure of hydroxyapatite through its interaction with hydroxyl: a first-principles study.

ABSTRACT: Understanding the interaction of the hydroxyapatite (HAp) surface with hydroxyl originating from either the alkalescent physiological environment or HAp itself is crucial for the development of HAp-based biomaterials. Periodical density functional theory calculations were carried out in this study to explore the interaction of the HAp (100), (010) and (001) facets with hydroxyl. Based on a comparison study of Ca-rich, PO₄-rich and Ca-PO₄-OH mixed surfaces, the interaction pattern, interaction energy and effect of an additional water molecule on the Ca-OH interaction were comprehensively studied. The formation of CaOH on the Ca-rich surface was energetically favored on (100) and (001), while Ca(OH)₂ was energetically favored on (010). The Ca-water interactio

SUBMITTER: Wang X 

PROVIDER: S-EPMC9077697 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature