Structure of two-dimensional Fe3O4

Research output: Contribution to journalArticle

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Structure of two-dimensional Fe3O4. / Merte, Lindsay R.; Olsson, Pär A.T.; Shipilin, Mikhail; Gustafson, Johan; Bertram, Florian; Zhang, Chu; Grönbeck, Henrik; Lundgren, Edvin.

In: Journal of Chemical Physics, Vol. 152, No. 11, 114705, 21.03.2020.

Research output: Contribution to journalArticle

Harvard

Merte, LR, Olsson, PAT, Shipilin, M, Gustafson, J, Bertram, F, Zhang, C, Grönbeck, H & Lundgren, E 2020, 'Structure of two-dimensional Fe3O4', Journal of Chemical Physics, vol. 152, no. 11, 114705. https://doi.org/10.1063/1.5142558

APA

Merte, L. R., Olsson, P. A. T., Shipilin, M., Gustafson, J., Bertram, F., Zhang, C., Grönbeck, H., & Lundgren, E. (2020). Structure of two-dimensional Fe3O4. Journal of Chemical Physics, 152(11), [114705]. https://doi.org/10.1063/1.5142558

CBE

Merte LR, Olsson PAT, Shipilin M, Gustafson J, Bertram F, Zhang C, Grönbeck H, Lundgren E. 2020. Structure of two-dimensional Fe3O4. Journal of Chemical Physics. 152(11):Article 114705. https://doi.org/10.1063/1.5142558

MLA

Vancouver

Merte LR, Olsson PAT, Shipilin M, Gustafson J, Bertram F, Zhang C et al. Structure of two-dimensional Fe3O4. Journal of Chemical Physics. 2020 Mar 21;152(11). 114705. https://doi.org/10.1063/1.5142558

Author

Merte, Lindsay R. ; Olsson, Pär A.T. ; Shipilin, Mikhail ; Gustafson, Johan ; Bertram, Florian ; Zhang, Chu ; Grönbeck, Henrik ; Lundgren, Edvin. / Structure of two-dimensional Fe3O4. In: Journal of Chemical Physics. 2020 ; Vol. 152, No. 11.

RIS

TY - JOUR

T1 - Structure of two-dimensional Fe3O4

AU - Merte, Lindsay R.

AU - Olsson, Pär A.T.

AU - Shipilin, Mikhail

AU - Gustafson, Johan

AU - Bertram, Florian

AU - Zhang, Chu

AU - Grönbeck, Henrik

AU - Lundgren, Edvin

PY - 2020/3/21

Y1 - 2020/3/21

N2 - We have investigated the structure of an ultrathin iron oxide phase grown on Ag(100) using surface X-ray diffraction in combination with Hubbard-corrected density functional theory (DFT+U) calculations. The film exhibits a novel structure composed of one close-packed layer of octahedrally coordinated Fe2+ sandwiched between two close-packed layers of tetrahedrally coordinated Fe3+ and an overall stoichiometry of Fe3O4. As the structure is distinct from bulk iron oxide phases and the coupling with the silver substrate is weak, we propose that the phase should be classified as a metastable two-dimensional oxide. The chemical and physical properties are potentially interesting, thanks to the predicted charge ordering between atomic layers, and analogy with bulk ferrite spinels suggests the possibility of synthesis of a whole class of two-dimensional ternary oxides with varying electronic, optical, and chemical properties.

AB - We have investigated the structure of an ultrathin iron oxide phase grown on Ag(100) using surface X-ray diffraction in combination with Hubbard-corrected density functional theory (DFT+U) calculations. The film exhibits a novel structure composed of one close-packed layer of octahedrally coordinated Fe2+ sandwiched between two close-packed layers of tetrahedrally coordinated Fe3+ and an overall stoichiometry of Fe3O4. As the structure is distinct from bulk iron oxide phases and the coupling with the silver substrate is weak, we propose that the phase should be classified as a metastable two-dimensional oxide. The chemical and physical properties are potentially interesting, thanks to the predicted charge ordering between atomic layers, and analogy with bulk ferrite spinels suggests the possibility of synthesis of a whole class of two-dimensional ternary oxides with varying electronic, optical, and chemical properties.

U2 - 10.1063/1.5142558

DO - 10.1063/1.5142558

M3 - Article

C2 - 32199440

AN - SCOPUS:85082092395

VL - 152

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 11

M1 - 114705

ER -