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Updated: Jun 12, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Reactivity of Ultrathin Kagome Metal FeSn toward Oxygen and Water
James Blyth1,2, Sadhana Sridhar1, Mengting Zhao1,3,2
1School of Physics and Astronomy, Monash University, Clayton 3800, VIC, Australia.
Abstract:
The kagome metal FeSn consists of alternating layers of kagome-lattice Fe3Sn and honeycomb Sn2 and exhibits great potential for applications in future low-energy electronics and spintronics because of an ideal combination of topological phases and high-temperature magnetic ordering. Robust synthesis methods for ultrathin FeSn films, as well as an understanding of their air stability, are crucial for its development and long-term operation in future devices. In this work, we realize large-area, <10 nm thick, epitaxial FeSn thin films and explore the oxidation process via synchrotron-based photoelectron spectroscopy using in situ oxygen and water dosing, as well as ex situ air exposure. Upon exposure to the atmosphere, the FeSn films are shown to be highly reactive, with a stable ∼3 nm thick oxide layer forming at the surface within 10 min. Notably, the surface Fe remains largely unoxidized when compared with Sn, which undergoes near-complete oxidation. Additionally, the band structure remains metallic under oxygen exposure. These are further confirmed with controlled in situ dosing of O2 and H2O, where only the Sn2 (stanene) interlayers within the FeSn lattice oxidize, suggesting the Fe3Sn kagome layers remain almost pristine. These results are in excellent agreement with first-principles calculations, which show that Fe-O bonds to the Fe3Sn layer are energetically unfavorable and a large formation energy preference of 1.37 eV for Sn-O bonds in the stanene Sn2 layer over Sn-O bonds in the kagome Fe3Sn layer. The demonstration that oxidation only occurs within the stanene layers and the preservation of the Dirac bands may provide additional avenues in how to engineer, handle, and prepare future kagome metal devices.
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