Zinc-doped hydroxyapatite and graphene oxide composites for bone and teeth implants: a theoretical understanding

Abstract

Recently, bone and teeth implants have relied on Hydroxyapatite (HA) benefits to mediate bone restoration, but its weak antibacterial and mechanical properties limit its usage. Research to address these properties has shown that Zinc-doped HA (ZnHA) and Graphene Oxide (GO) composites have the potential to address both limitations. The interaction behavior of these ZnHA and GO composites is crucial and yet to be understood. Here, we used density functional theory (DFT) to investigate the interaction mechanisms of GO and ZnHA composites. Our results show that the calcium of ZnHA was found to have interactions with neighboring epoxy atoms in GO. ZnHA was selective and showed energetically favorable interactions with GO at a 6.25% oxygen concentration. Charge transfer, projected density of states, and band structures support the design and synthesis of future ZnHA/GO composites, improving their interfacial binding strength and interaction mechanisms. This study provides a theoretical basis for the potential applications of ZnHA/GO composites in bone and teeth applications.