Simulation and Computer Study of Structures and Physical Properties of Hydroxyapatite with Various Defects

Nanomaterials

卷:11

José Coutinho¹  Ekaterina Paramonova²  Vladimir Bystrov²  Natalia Bulina³  Leon Avakyan⁴ 

[1] Department of Physics & I3N, University of Aveiro, Campus Santiago, 3810-193 Aveiro, Portugal;

[2] Institute of Mathematical Problems of Biology, The Branch of Keldysh Institute of Applied Mathematics, RAS, 142290 Pushchino, Russia;

[3] Institute of Solid State Chemistry and Mechanochemistry, Siberian Branch of RAS, 630128 Novosibirsk, Russia;

[4] Physics Faculty, Southern Federal University, 344090 Rostov-on-Don, Russia;

关键词: hydroxyapatite;    modeling;    density functional theory;    defects;    vacancies;    substitutions;   

DOI  :  10.3390/nano11102752

来源: DOAJ

【 摘 要 】

Simulation and computer studies of the structural and physical properties of hydroxyapatite (HAP) with different defects are presented in this review. HAP is a well-known material that is actively used in various fields of medicine, nanotechnology, and photocatalytic processes. However, all HAP samples have various defects and are still insufficiently studied. First of all, oxygen and OH group vacancies are important defects in HAP, which significantly affect its properties. The properties of HAP are also influenced by various substitutions of atoms in the HAP crystal lattice. The results of calculations by modern density functional theory methods of HAP structures with these different defects, primarily with oxygen and hydroxyl vacancies are analyzed in this review. The results obtained show that during the structural optimization of HAP with various defects, both the parameters of the crystallographic cells of the HAP change and the entire band structure of the HAP changes (changes in the band gap). This affects the electronic, optical, and elastic properties of HAP. The review considers the results of modeling and calculation of HAP containing various defects, the applied calculation methods, and the features of the effect of these defects on the properties of HAP, which is important for many practical applications.

【 授权许可】

Unknown