Bone and teeth implants have relied on the benefits of hydroxyapatite(HA) to mediate bone restoration with improvements to its antibacterial activity and strength through trace element doping and carbon-based materials. respectively. The interaction behavior of such composites has yet to be understood and is critical in determining future applications. Herein, the interaction mechanisms of graphene oxide(GO) of increasing epoxy concentration and Zinc doped Hydroxyapatite(ZnHA) nanocomposites were studied in the framework of Density Functional Theory(DFT). ZnHA showed stronger binding energy and charge transfer with GO at higher concentrations of epoxy groups with electron movement occurring between the calcium atom in ZnHA and nearby epoxy groups located in graphene oxide. Further electronic properties demonstrate that the periodicity of ZnHA/GO composites has profound impacts on the band structure. Charge transfer analysis indicates that the oxygen atom in Graphene Oxide binded with a calcium atom in Hydroxyapatite, making Hydroxyapatite and Graphene Oxide a promising candidate for medical research through theoretical calculations.

Density functional theory study of zinc-doped hydroxyapatite and graphene oxide nanocomposites for bone and teeth implants

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.