STRUCTURAL AND ELECTRICAL PROPERTIES OF THE Ca(PO-4)2 COMPOUND

Özet

The use of biomaterials is increasing today and some of the most challenging materials are Calcium compounds. This computational study on calcium compound provides a framework for new materials design and selection for biomaterials used in many areas. The reason of that Ca(PO-4)2 compound studied for this work. All the calculations are carried out on the Gaussian 09.C1 program using Density Functional Theory with the B3LYP hybrid functional method, GEN basis set (we used for phosphorus and oxygen 6-31++G(d, p), for calcium cc-pVDZ). The low HOMO-LUMO gap (1.64eV for DFT at B3LYP/GEN basis level, 0.93eV for TD-DFT at B3LYP/GEN basis level) for the molecule explains the chemical reactivity.