Oxygen on Rh(100) revisited with ultra-high precision
Abstract
We have reanalyzed the 0.25 and 0.50 monolayer (ML) phases of oxygen on the catalytically important Rh(100) surface by quantitative low-energy electron diffraction (LEED), variable-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). For both phases, the crystallographic structure could be determined by LEED structure analyses with single-digit picometer precision enabled by ultra-low Pendry R factors of RP ≈ 0.07. For the (2×2)-O phase at 0.25 ML we find oxygen adsorbed at fourfold hollow sites in accordance to earlier results [Surf. Sci. 207 (1988) 55], however, with a pronounced buckling within the second layer of the otherwise unreconstructed substrate. For the 0.50 monolayer phase, we recently identified a (2√2 × 2√2)R45∘-4O ground state structure [Phys. Rev. Res. 8 (2026) 023296], which decomposes into a large number of nano-domains already at temperatures below 100 K. In this paper we provide a detailed analysis of the atomic structure and the ordering behavior of this phase and resolve long-standing discrepancies with the original (2×2)pg model [Phys. Rev. Lett. 82 (1999) 4874]. We further prove by short-range order simulations that the coherent superposition of scattering contributions of the nano-domains leads to a virtual extinction of diffraction spots, which has concealed the true periodicity and symmetry of this phase for so long.
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BibTeX
@misc{hammer2026oxygen,
title = {{Oxygen on Rh(100) revisited with ultra-high precision}},
author = {Lutz Hammer and Tilman Kißlinger and Margareta Wagner and Reinhard B. Neder and Michael Schmid and Ulrike Diebold and M. Alexander Schneider},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.23585},
eprint = {2610.23585},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.23585},
}
RIS
TY - UNPB
TI - Oxygen on Rh(100) revisited with ultra-high precision
AU - Lutz Hammer
AU - Tilman Kißlinger
AU - Margareta Wagner
AU - Reinhard B. Neder
AU - Michael Schmid
AU - Ulrike Diebold
AU - M. Alexander Schneider
PY - 2026
DA - 2026/10/16
PB - arXiv
DO - 10.48550/arxiv.2610.23585
UR - https://arxiv.org/abs/2610.23585
AB - We have reanalyzed the 0.25 and 0.50 monolayer (ML) phases of oxygen on the catalytically important Rh(100) surface by quantitative low-energy electron diffraction (LEED), variable-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). For both phases, the crystallographic structure could be determined by LEED structure analyses with single-digit picometer precision enabled by ultra-low Pendry R factors of R_P ≈ 0.07. For the (2×2)-O phase at 0.25 ML we find oxygen adsorbed at fourfold hollow sites in accordance to earlier results [Surf. Sci. 207 (1988) 55], however, with a pronounced buckling within the second layer of the otherwise unreconstructed substrate. For the 0.50 monolayer phase, we recently identified a (2√2 × 2√2)R45^∘-4O ground state structure [Phys. Rev. Res. 8 (2026) 023296], which decomposes into a large number of nano-domains already at temperatures below 100 K. In this paper we provide a detailed analysis of the atomic structure and the ordering behavior of this phase and resolve long-standing discrepancies with the original (2×2)pg model [Phys. Rev. Lett. 82 (1999) 4874]. We further prove by short-range order simulations that the coherent superposition of scattering contributions of the nano-domains leads to a virtual extinction of diffraction spots, which has concealed the true periodicity and symmetry of this phase for so long.
ER -