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

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

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.

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

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

Abstract


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Details

Subjects Engineering
Journal Section Physics
Authors

Aslı Öztürk Kiraz

Serkan Kaya This is me

Publication Date April 10, 2017
Published in Issue Year 2017 Volume: 12 Issue: 2

Cite

APA Öztürk Kiraz, A., & Kaya, S. (2017). STRUCTURAL AND ELECTRICAL PROPERTIES OF THE Ca(PO-4)2 COMPOUND. Physical Sciences, 12(2), 8-21. https://doi.org/10.12739/NWSA.2017.12.2.3A0079
AMA Öztürk Kiraz A, Kaya S. STRUCTURAL AND ELECTRICAL PROPERTIES OF THE Ca(PO-4)2 COMPOUND. Physical Sciences. April 2017;12(2):8-21. doi:10.12739/NWSA.2017.12.2.3A0079
Chicago Öztürk Kiraz, Aslı, and Serkan Kaya. “STRUCTURAL AND ELECTRICAL PROPERTIES OF THE Ca(PO-4)2 COMPOUND”. Physical Sciences 12, no. 2 (April 2017): 8-21. https://doi.org/10.12739/NWSA.2017.12.2.3A0079.
EndNote Öztürk Kiraz A, Kaya S (April 1, 2017) STRUCTURAL AND ELECTRICAL PROPERTIES OF THE Ca(PO-4)2 COMPOUND. Physical Sciences 12 2 8–21.
IEEE A. Öztürk Kiraz and S. Kaya, “STRUCTURAL AND ELECTRICAL PROPERTIES OF THE Ca(PO-4)2 COMPOUND”, Physical Sciences, vol. 12, no. 2, pp. 8–21, 2017, doi: 10.12739/NWSA.2017.12.2.3A0079.
ISNAD Öztürk Kiraz, Aslı - Kaya, Serkan. “STRUCTURAL AND ELECTRICAL PROPERTIES OF THE Ca(PO-4)2 COMPOUND”. Physical Sciences 12/2 (April 2017), 8-21. https://doi.org/10.12739/NWSA.2017.12.2.3A0079.
JAMA Öztürk Kiraz A, Kaya S. STRUCTURAL AND ELECTRICAL PROPERTIES OF THE Ca(PO-4)2 COMPOUND. Physical Sciences. 2017;12:8–21.
MLA Öztürk Kiraz, Aslı and Serkan Kaya. “STRUCTURAL AND ELECTRICAL PROPERTIES OF THE Ca(PO-4)2 COMPOUND”. Physical Sciences, vol. 12, no. 2, 2017, pp. 8-21, doi:10.12739/NWSA.2017.12.2.3A0079.
Vancouver Öztürk Kiraz A, Kaya S. STRUCTURAL AND ELECTRICAL PROPERTIES OF THE Ca(PO-4)2 COMPOUND. Physical Sciences. 2017;12(2):8-21.