Correlative experimental and theoretical characterization of transition metal doped hydroxyapatite nanoparticles fabricated by hydrothermal method

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Correlative experimental and theoretical characterization of transition metal doped hydroxyapatite nanoparticles fabricated by hydrothermal method. / Садецкая, Анастасия Викторовна; Бобрышева, Наталья Петровна ; Осмоловский, Михаил Глебович ; Осмоловская, Ольга Михайловна ; Вознесенский, Михаил Андреевич.

In: Materials Characterization, Vol. 173, 110911, 03.2021.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{f28e539262ef403793f42bd2aeb70b6f,

title = "Correlative experimental and theoretical characterization of transition metal doped hydroxyapatite nanoparticles fabricated by hydrothermal method",

abstract = "Hydroxyapatite nanoparticles (HAp NPs) bare and doped with cobalt, nickel or copper were obtained via hydrothermal synthesis method and fully characterized by X-ray diffraction, Raman spectroscopy, Fourier-transform infrared spectroscopy, transmission electron microscopy techniques. It was shown that doping impact the band gap. The density function theory (DFT) calculations were employed to investigate the electrical properties of the hydroxyapatite with usage of functionals in local density approximation (LDA) and generalized gradient approximation (GGA). Two approaches to quantum-chemical calculations within DFT were considered. The densities of states were calculated for as-prepared samples and study of correlation between the calculated and experimental values of band gap was carried out. Revealed patterns provide a new viewpoint on the choice of dopants for biocompatible pigments and scaffold materials with semiconductor properties.",

keywords = "Band gap, DFT calculation, Doped nanoparticles, Hydrothermal sinthesis, Hydroxiapatite",

author = "Садецкая, {Анастасия Викторовна} and Бобрышева, {Наталья Петровна} and Осмоловский, {Михаил Глебович} and Осмоловская, {Ольга Михайловна} and Вознесенский, {Михаил Андреевич}",

note = "Publisher Copyright: {\textcopyright} 2021 Elsevier Inc.",

year = "2021",

month = mar,

doi = "10.1016/j.matchar.2021.110911",

language = "English",

volume = "173",

journal = "Materials Characterization",

issn = "1044-5803",

publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Correlative experimental and theoretical characterization of transition metal doped hydroxyapatite nanoparticles fabricated by hydrothermal method

AU - Садецкая, Анастасия Викторовна

AU - Бобрышева, Наталья Петровна

AU - Осмоловский, Михаил Глебович

AU - Осмоловская, Ольга Михайловна

AU - Вознесенский, Михаил Андреевич

PY - 2021/3

Y1 - 2021/3

N2 - Hydroxyapatite nanoparticles (HAp NPs) bare and doped with cobalt, nickel or copper were obtained via hydrothermal synthesis method and fully characterized by X-ray diffraction, Raman spectroscopy, Fourier-transform infrared spectroscopy, transmission electron microscopy techniques. It was shown that doping impact the band gap. The density function theory (DFT) calculations were employed to investigate the electrical properties of the hydroxyapatite with usage of functionals in local density approximation (LDA) and generalized gradient approximation (GGA). Two approaches to quantum-chemical calculations within DFT were considered. The densities of states were calculated for as-prepared samples and study of correlation between the calculated and experimental values of band gap was carried out. Revealed patterns provide a new viewpoint on the choice of dopants for biocompatible pigments and scaffold materials with semiconductor properties.

AB - Hydroxyapatite nanoparticles (HAp NPs) bare and doped with cobalt, nickel or copper were obtained via hydrothermal synthesis method and fully characterized by X-ray diffraction, Raman spectroscopy, Fourier-transform infrared spectroscopy, transmission electron microscopy techniques. It was shown that doping impact the band gap. The density function theory (DFT) calculations were employed to investigate the electrical properties of the hydroxyapatite with usage of functionals in local density approximation (LDA) and generalized gradient approximation (GGA). Two approaches to quantum-chemical calculations within DFT were considered. The densities of states were calculated for as-prepared samples and study of correlation between the calculated and experimental values of band gap was carried out. Revealed patterns provide a new viewpoint on the choice of dopants for biocompatible pigments and scaffold materials with semiconductor properties.

KW - Band gap

KW - DFT calculation

KW - Doped nanoparticles

KW - Hydrothermal sinthesis

KW - Hydroxiapatite

UR - http://www.scopus.com/inward/record.url?scp=85100019092&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/669b0c11-11a5-3bae-8896-fd97228df6d9/

U2 - 10.1016/j.matchar.2021.110911

DO - 10.1016/j.matchar.2021.110911

M3 - Article

VL - 173

JO - Materials Characterization

JF - Materials Characterization

SN - 1044-5803

M1 - 110911

ER -

ID: 73210397