纳米科学杂志：当前研究

DFT, MP2 and MP4 Investigations of Calcium Phosphates (X3(PO4)2, X=Ca, Mg, Zn, Sr) Materials for Biomedical Applications

Abstract

Adam Mohammed Adam Bakheet

β-Tricalcium Phosphate [β-TCP), Ca3(PO4)2] material has gained much interest in recent clinical applications, as they are mainly used to repair and replace the injured part(s) of human teeth and bones. However, Ca3(PO4)2 compound shows less stability, brittleness and bioactivity to stimulate natural bone growth in an acceptable manner; thus their clinical performance is reduced. Therefore, in the present study, we have replaced Ca element of Ca3(PO4)2 compound with Mg, Zn and Sr elements to obtain Mg3(PO4)2 (Magnesium Phosphate), Zn3(PO4)2 (Zinc Phosphate) and Sr3(PO4)2 (Strontium Phosphate), to use in bone and dental applications referring to their similar chemical composition to the natural bones and teeth. To achieve this, the electronic, cohesive energy, geometry optimization, thermodynamic and optical properties of X3(PO4)2 (X = Ca, Mg, Zn, Sr) compounds are theoretically investigated using full-potential linearized augmented plane wave method (FP-LAPW) within the generalized gradient approximations (GGA) under DFT framework. Additionally, HF, MP2, MP4, TD-DFT and several DFT calculations are performed along with different basis set. The calculations of basis set superposition error (BSSE) are performed to get more accurate cohesive energy values of the considered materials. The cohesive energy calculations reveal that X3(PO4)2 (X= Mg, Zn, Sr) compounds are more stable based on their larger negative cohesive energy values compared to Ca3(PO4)2 compound. The obtained results are quite promising for increasing the quality of these materials and provide more evidence to synthesize/fabricate novel biomaterials for medical and dental applications.