Zn and Ag Doping on Hydroxyapatite: Influence on the Adhesion Strength of High-Molecular Polymer Polycaprolactone

Abstract

In this study, density functional theory was employed to calculate the adsorption of polycaprolactone (PCL) by pure hydroxyapatite (HA), Zn-doped HA, and Ag-doped HA, and the interaction of PCL on the surface of HA (001) was simulated. The results show that there was significant electron transfer between the carbonyl O in PCL and the Zn, Ag, and Ca in HA, forming coordinate bonds. The binding energies of Ag-doped HA/PCL and Zn-doped HA/PCL were much higher than those of HA/PCL. HA doped with Ag had the highest binding energy to PCL. Therefore, we believe that when HA is doped with Ag atoms, its adsorption capacity for PCL can be increased. The results obtained in this study can be used as a guide for the development of HA/PCL bone graft composite material doped with appropriate metal ions to improve its adsorption capacity.

Perspective Chapter: Hydroxyapatite – Surface Functionalization to Prevent Bacterial Colonization

“…The chemical composition of the HA surface can be functionalized to improve adsorption and reduce the releasing kinetics prolonging the duration and efficiency of the antibacterial properties (Figure 4) [80,81].…”