TY - JOUR

T1 - Magnetism and Electronic State of Iron Ions on the Surface and in the Core of TiO2 Nanoparticles

AU - Yermakov, Anatoly Ye.

AU - Uimin, Mikhail A.

AU - Boukhvalov, Danil W.

AU - Minin, Artem S.

AU - Kleinerman, Nadezhda M.

AU - Naumov, Sergey P.

AU - Volegov, Aleksey S.

AU - Starichenko, Denis V.

AU - Borodin, Kirill I.

AU - Gaviko, Vasily S.

AU - Konev, Sergey F.

AU - Cherepanov, Nikolay A.

N1 - The research was carried out within the state assignment of Ministry of Science and Higher Education of the Russian Federation (theme “Magnet” No. 122021000034-9) and theme “Spin” No. 122021000036-3).

PY - 2023

Y1 - 2023

N2 - In this paper, the electron and magnetic state of iron placed either on the surface or in the core of TiO2 nanoparticles were investigated using magnetometric methods, electron paramagnetic resonance (EPR) and Mössbauer spectroscopy. It was demonstrated that the EPR spectra of TiO2 samples with iron atoms localized both on the surface and in the core of specific features depending on the composition and size of the nanoparticles. Theoretical calculations using the density functional theory (DFT) method demonstrated that the localization of Fe atoms on the surface is characterized by a considerably larger set of atomic configurations as compared to that in the core of TiO2 nanoparticles. Mössbauer spectra of the samples doped with Fe atoms both on the surface and in the core can be described quite satisfactorily using two and three doublets with different quadrupole splitting, respectively. This probably demonstrates that the Fe atoms on particle surface and in the bulk are in different unlike local surroundings. All iron ions, both on the surface and in the core, were found to be in the Fe3+ high-spin state.

AB - In this paper, the electron and magnetic state of iron placed either on the surface or in the core of TiO2 nanoparticles were investigated using magnetometric methods, electron paramagnetic resonance (EPR) and Mössbauer spectroscopy. It was demonstrated that the EPR spectra of TiO2 samples with iron atoms localized both on the surface and in the core of specific features depending on the composition and size of the nanoparticles. Theoretical calculations using the density functional theory (DFT) method demonstrated that the localization of Fe atoms on the surface is characterized by a considerably larger set of atomic configurations as compared to that in the core of TiO2 nanoparticles. Mössbauer spectra of the samples doped with Fe atoms both on the surface and in the core can be described quite satisfactorily using two and three doublets with different quadrupole splitting, respectively. This probably demonstrates that the Fe atoms on particle surface and in the bulk are in different unlike local surroundings. All iron ions, both on the surface and in the core, were found to be in the Fe3+ high-spin state.

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U2 - 10.3390/magnetochemistry9080198

DO - 10.3390/magnetochemistry9080198

M3 - Article

VL - 9

JO - Magnetochemistry

JF - Magnetochemistry

SN - 2312-7481

IS - 8

M1 - 198

ER -