Please use this identifier to cite or link to this item: https://hdl.handle.net/11499/37121
Title: Structural and electronic properties of nano hydroxyapatite
Authors: Öztürk Kiraz, Aslı
Kaya, S.
Gök, Cem
Keywords: Biomaterials
Calculations
Computation theory
Electronic properties
Electrostatics
Hydroxyapatite
Molecular orbitals
Nanocomposites
Surface potential
Computational studies
Electrostatic surfaces
Hydroxyapatite (HAp)
Lowest unoccupied molecular orbital
Molecular electrostatic potentials
Nano-hydroxyapatite
Raman spectroscopic
Structural and electronic properties
Density functional theory
Publisher: Polish Academy of Sciences
Abstract: Nowadays, the uses of nanobiomaterials are increasing and one of the most concerning biomaterial is the hydroxyapatite (HAp). In this study, the electronic properties of the nano hydroxyapatite were studied theoretically using density functional theory. Calculations were carried out on Gaussian 09 package program using the B3LYP functional method, 6-31G(d,p) basis set. We determined the fitting geometry, highest occupied molecular and lowest unoccupied molecular orbital energy, molecular electrostatic potential, electrostatic surface potential, and electronic properties of the nano hydroxyapatite from the calculations. The spectroscopic values of the nano-HAp were also obtained using ab initio computational method. Infrared and Raman spectroscopic data acquired via this method were compared with the literature results. These computational studies on nano hydroxyapatite provide a framework for materials design and selection for biomaterials used in many areas. © 2020 Polish Academy of Sciences. All rights reserved.
URI: https://hdl.handle.net/11499/37121
https://doi.org/10.12693/APhysPolA.137.1017
ISSN: 0587-4246
Appears in Collections:Fen-Edebiyat Fakültesi Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
Teknoloji Fakültesi Koleksiyonu
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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