Temperature dependent structural and vibrational properties of hydroxyapatite: A theoretical and experimental study
Yazarlar (6)
M Hanifi Kebiroglu
Firat Üniversitesi, Türkiye
Firat Üniversitesi, Türkiye
Öğr. Gör. Dr. Cahit ÖREK Kastamonu Üniversitesi, Türkiye
Prof. Dr. Niyazi Bulut Fırat Üniversitesi, Türkiye
Prof. Dr. Ömer Kayğılı Fırat Üniversitesi, Türkiye
Serhat Keser Fırat Üniversitesi, Türkiye
Doç. Dr. Tankut Ateş Firat Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Ceramics International (Q1) | ||
| Dergi ISSN | 0272-8842 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2017 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-12-2017 |
| Cilt / Sayı / Sayfa | 43 / 17 / 15899–15904 | DOI | 10.1016/j.ceramint.2017.08.164 |
| Makale Linki | http://dx.doi.org/10.1016/j.ceramint.2017.08.164 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| We describe the temperature dependence of the vibrational, rotational and translational partition functions of the activated complex of hydroxyapatite (HAp). Computed data show that the vibrational modes have a larger contribution towards the partition function of HAp compared to the rotational and translational contributions. X-ray diffraction (XRD), and Fourier transform infrared (FTIR) spectroscopy have been applied for HAp in the temperature range from 730 °C to 1030 °C at steps of 100 °C. Temperature dependent density functional theory (DFT), B3LYP, and Ground State Hartree-Fock (HF) with 6–311G basis set calculations were also applied to HAp to calculate FTIR spectra, HOMO, and LUMO energies, and density of states (DOS), and the results have been compared to experimental findings. The present results underline that experimental measurements and theoretical calculations of unit cell parameters … |
| Anahtar Kelimeler |
| DFT and HF calculations | FTIR | Hydroxyapatite | Partition function |
Science Direct
Temperature dependent structural and vibrational properties of hydroxyapatite: A theoretical and experimental study
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 25 |
| Scopus | 29 |
| Google Scholar | 42 |