First-principles based theoretical calculations of atomic structures of hydroxyapatite surfaces and their charge states in contact with aqueous solutions.

ABSTRACT: Surface charge states of biomaterials are often important for the adsorption of cells, proteins, and foreign ions on their surfaces, which should be clarified at the atomic and electronic levels. First-principles calculations were performed to reveal thermodynamically stable surface atomic structures and their charge states in hydroxyapatite (HAp). Effects of aqueous environments on the surface stability were considered using an implicit solvation model. It was found that in an air atmosphere, stoichiometric {0001} and P-rich {101̄0} surfaces are energetically favorable, whereas in an aqueous solution, a Ca-rich {101̄0} surface is the most stable. This difference suggests that preferential surface structures strongly depend on chemical environments with and without aqueous solutions. Their

SUBMITTER: Saito T 

PROVIDER: S-EPMC9042352 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature