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

Year 2017, Volume: 12 Issue: 2, 8 - 21, 10.04.2017

Aslı Öztürk Kiraz , Serkan Kaya

Abstract

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.

Keywords

Calcium Compounds, Density Functional Theory, B3LYP Hybrid Function, Structural Parameters, Electronic Properties

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

Abstract