Тип публикации: статья из журнала
Год издания: 2021
Идентификатор DOI: 10.1016/j.matchemphys.2021.124847
Ключевые слова: dft calculations, gold core-shell nanoparticles, interface energy, magnetite, nanomedicine
Аннотация: Geometric, electronic and magnetic structure of planar slabs consisting of magnetite Fe3O4, titanium and gold layers are investigated by DFT-GGA calculations. It is assumed that these slabs can be used to simulate the upper layers of magnetite nanoparticles covered with an intermediate layer of titanium and a gold layer on the surface. Specific energies and spreading parameters (wettability) of the magnetite-gold, magnetite-titanium and titanium-gold interfaces are calculated. The specific energy and spreading parameter of the magnetite-gold interface is found to be negative, while these values of the magnetite-titanium (for thin Ti layer) and magnetite-titan-gold interfaces are significantly positive. This allows us to hope that the intermediate thin layer of titanium at the boundary between the surface of the magnetite nanoparticle and the gold layer stabilizes this three-layer structure and allows obtaining magnetite nanoparticles covered with continuous gold coating. © 2021 Elsevier B.V.
Издание
Журнал: Materials Chemistry and Physics
Выпуск журнала: Vol. 271
Номера страниц: 124847
ISSN журнала: 02540584
Издатель: Elsevier Ltd
Персоны
- Fedorov A.S. (Siberian Fed Univ, Krasnoyarsk 660041, Russia; KSC SB RAS, Kirensky Inst Phys, Fed Res Ctr, Krasnoyarsk 660036, Russia; Tomsk State Univ, Tomsk 634050, Russia)
- Kovaleva E.A. (Tomsk State Univ, Tomsk 634050, Russia)
- Sokolov A.E. (Siberian Fed Univ, Krasnoyarsk 660041, Russia; KSC SB RAS, Kirensky Inst Phys, Fed Res Ctr, Krasnoyarsk 660036, Russia)
- Visotin M.A. (Siberian Fed Univ, Krasnoyarsk 660041, Russia; KSC SB RAS, Kirensky Inst Phys, Fed Res Ctr, Krasnoyarsk 660036, Russia)
- Lin C.R. (Natl Pingtung Univ, Pingtung 90003, Pingtung County, Taiwan)
- Ovchinnikov S.G. (Siberian Fed Univ, Krasnoyarsk 660041, Russia; KSC SB RAS, Kirensky Inst Phys, Fed Res Ctr, Krasnoyarsk 660036, Russia)
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