Trimetallic magnetite-Ti-Au nanoparticle formation: A theoretical approach

Описание

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 surfПоказать полностьюace. 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.

Ссылки на полный текст

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)