Surface modified hydroxyapatites with various functionalized nanostructures: computational studies of the vacancies in HAp

V. S. Bystrov; E. V. Paramonova; Yu D. Dekhtyar; A. V. Bystrova; R. C. Pullar; S. Kopyl; D. M. Tobaldi; C. Piccirillo; L. A. Avakyan; J. Coutinho

doi:10.1080/00150193.2017.1294436

Surface modified hydroxyapatites with various functionalized nanostructures: computational studies of the vacancies in HAp

V. S. Bystrov^*, E. V. Paramonova, Yu D. Dekhtyar, A. V. Bystrova, R. C. Pullar, S. Kopyl, D. M. Tobaldi, C. Piccirillo, L. A. Avakyan, J. Coutinho

^*Corresponding author for this work

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

3 Citations (Scopus)

Abstract

Hydroxyapatite (HAp) has structural features that define its basic physical properties, which have an important role at the surface, and it is one of the most used materials in bone implants. In this work, we present a density functional modeling (DFT) study of HAp both as bulk and with special HAp models with various defects, especially oxygen vacancies in HAp surface layers, which can also determine photocatalytic properties, confirmed experimentally. The first-principles calculations of bulk and modified HAp were carried out using local basis (AIMPRO) and plane-wave (VASP) codes. Data obtained are analyzed using both approaches, and compared.

Original language	English
Pages (from-to)	105-112
Number of pages	8
Journal	Ferroelectrics
Volume	509
Issue number	1
DOIs	https://doi.org/10.1080/00150193.2017.1294436
Publication status	Published - 12 Mar 2017

Keywords

Density functional theory
Density of states
Hydroxyapatite
Optical band gap energy
Photocatalysis

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10.1080/00150193.2017.1294436

http://hdl.handle.net/10400.14/26004

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title = "Surface modified hydroxyapatites with various functionalized nanostructures: computational studies of the vacancies in HAp",

abstract = "Hydroxyapatite (HAp) has structural features that define its basic physical properties, which have an important role at the surface, and it is one of the most used materials in bone implants. In this work, we present a density functional modeling (DFT) study of HAp both as bulk and with special HAp models with various defects, especially oxygen vacancies in HAp surface layers, which can also determine photocatalytic properties, confirmed experimentally. The first-principles calculations of bulk and modified HAp were carried out using local basis (AIMPRO) and plane-wave (VASP) codes. Data obtained are analyzed using both approaches, and compared.",

keywords = "Density functional theory, Density of states, Hydroxyapatite, Optical band gap energy, Photocatalysis",

author = "Bystrov, {V. S.} and Paramonova, {E. V.} and Dekhtyar, {Yu D.} and Bystrova, {A. V.} and Pullar, {R. C.} and S. Kopyl and Tobaldi, {D. M.} and C. Piccirillo and Avakyan, {L. A.} and J. Coutinho",

year = "2017",

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doi = "10.1080/00150193.2017.1294436",

language = "English",

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journal = "Ferroelectrics",

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T1 - Surface modified hydroxyapatites with various functionalized nanostructures

T2 - computational studies of the vacancies in HAp

AU - Bystrov, V. S.

AU - Paramonova, E. V.

AU - Dekhtyar, Yu D.

AU - Bystrova, A. V.

AU - Pullar, R. C.

AU - Kopyl, S.

AU - Tobaldi, D. M.

AU - Piccirillo, C.

AU - Avakyan, L. A.

AU - Coutinho, J.

PY - 2017/3/12

Y1 - 2017/3/12

N2 - Hydroxyapatite (HAp) has structural features that define its basic physical properties, which have an important role at the surface, and it is one of the most used materials in bone implants. In this work, we present a density functional modeling (DFT) study of HAp both as bulk and with special HAp models with various defects, especially oxygen vacancies in HAp surface layers, which can also determine photocatalytic properties, confirmed experimentally. The first-principles calculations of bulk and modified HAp were carried out using local basis (AIMPRO) and plane-wave (VASP) codes. Data obtained are analyzed using both approaches, and compared.

AB - Hydroxyapatite (HAp) has structural features that define its basic physical properties, which have an important role at the surface, and it is one of the most used materials in bone implants. In this work, we present a density functional modeling (DFT) study of HAp both as bulk and with special HAp models with various defects, especially oxygen vacancies in HAp surface layers, which can also determine photocatalytic properties, confirmed experimentally. The first-principles calculations of bulk and modified HAp were carried out using local basis (AIMPRO) and plane-wave (VASP) codes. Data obtained are analyzed using both approaches, and compared.

KW - Density functional theory

KW - Density of states

KW - Hydroxyapatite

KW - Optical band gap energy

KW - Photocatalysis

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JO - Ferroelectrics

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Surface modified hydroxyapatites with various functionalized nanostructures: computational studies of the vacancies in HAp

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Keywords

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