Abstract
One of the ways to improve and accelerate osseointegration of a surgical implant with bone is application of biocompatible coatings, in particular, hydroxyapatite (HAp). Since the cases of delamination of the coating take place in dental practice, it is very important to estimate the adhesive strength of HAp with the implant. A measure of the coating-to-substrate bond strength is the energy of this bond. In this research, quantum chemistry is used to calculate the binding energy of functional groups (anions) of hydroxyapatite and titanium 2+, which is a standard implant material. First, using Density Functional Theory with Becke three-parameter Lee-Yang-Parr hybrid exchange-correlation functional, the lowest potential energy surface is calculated. Then, by ab initio molecular dynamics, the reaction path, the reaction products, frequencies of oscillations, the activation energies and binding energies between various combinations of component anions of HAp and Ti(II) are calculated.
Highlights
The key requirement of dental implantation is strong osseointegration[1,2]
In terms of the Density Functional Theory (DFT), this means that Ti (II) experiences an increase in the electron density due to its attraction with negatively charged hydroxide ions, OH
For the vibrational frequency, which indicates as interaction between Ti (II) and the oxygen atom, the calculation gives a reasonable value of about 970 cm-1
Summary
The key requirement of dental implantation is strong osseointegration (fusion of an implant with a bone - Figure 1)[1,2]. The nanocrystalline structure of HAp gives a microrelief of the surface, favorable for osseointegration[9,10,11,12,13]. Such coatings showed a number of drawbacks: cases of peeling of the coating from the titanium base[15,16], a moderate rate of osseointegration, and exposure to the environment. The aim of the present work is to determine the binding energies between hydroxyapatite functional groups (anions) and Ti(II) (titanium cation with plus 2 charge) - the standard material for implants. These components will be used to calculate the total binding energy of the unit cell HAp and the cation Ti(II)
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