Dataset corresponding to the paper "Structural analysis of Sn on Au(111) at low coverages: Towards the Au2Sn surface alloy with alternating fcc and hcp domains"

<h3>Raw data for the manuscript: 'Structural analysis of Sn on Au(111) at low coverages: Towards the Au<sub>2</sub>Sn surface alloy with alternating fcc and hcp domains'</h3>

<p><strong>Corresponding paper:</strong> <br>
<a href="https://doi.org/10.1038/s41598-025-91733-2">https://doi.org/10.1038/s41598-025-91733-2</a></p>

<h4>Abstract of the corresponding paper:</h4>
<p>We report on the structural and chemical evolution of submonolayer Sn on Au(111) up to the formation of the striped Au<sub>2</sub>Sn surface alloy. Using Low-Energy Electron Diffraction (LEED) and Scanning Tunneling Microscopy (STM), we identify a previously unobserved hexagonal (2×2)-reconstruction at a Sn film thickness of ≈0.28 monolayers (ML). X-ray Photoelectron Spectroscopy (XPS) analysis reveals that the (2×2)-structure is not chemically bonded to the Au(111) substrate. With increasing Sn coverage, the (2×2)-reconstruction performs a structural transition into a mixed phase before forming a local (√3×√3)R30°-reconstruction at a Sn film thickness of 0.33ML. This reconstruction is superimposed by a larger periodicity resembling the herringbone reconstruction of clean Au(111). Our XPS analysis identifies this phase as an Au<sub>2</sub>Sn-alloy. By combining high-resolution x-ray photoelectron diffraction (XPD) measurements of Au4f and Sn4d 4d core levels with simulations based on a genetic algorithm, we propose a structural model for the Au<sub>2</sub>Sn-supercell, revealing an unusually large unit cell with Rec(26×√3)-periodicity. This study advances the understanding of the structural evolution of Sn surface reconstructions on Au(111) up to the formation of the Au<sub>2</sub>Sn surface alloy. Furthermore, it provides insights into the structural arrangements emerging at higher submonolayer Sn coverages on Au(111), offering potential pathways towards realizing freestanding stanene.</p>

<p>For further requests or for elaboration on the data analysis, please contact the corresponding author.</p>

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<h4>Analysis XPD Data:</h4>
<ul>
<li><code>.txt</code> files contain the measured data, with column 1 containing the kinetic energies and the other columns containing the measured counts in the 9 different CEM's.</li>
<li><code>.xml</code> files contain spectrometers metadata.</li>
<li>Datasets were recorded over several days; therefore, the full XPD pattern is created from the multiple datasets recorded on different days.</li>
<li>Simulated XPD spectra were calculated using the <strong>EDAC algorithm</strong>. Details can be found in the following paper: <a href="https://doi.org/10.1103/PhysRevB.63.075404">https://doi.org/10.1103/PhysRevB.63.075404</a></li>
<li>The structural optimization was conducted using a <strong>genetic optimization algorithm</strong>. Further details on the XPD structural optimization are given in the 'Methods' section of the corresponding paper.</li>
</ul>

<h4>Analysis XPS Data:</h4>
<ul>
<li><code>.txt</code> files contain the measured data, with column 1 containing the kinetic energies and the other columns containing the measured counts in the 9 different CEM's.</li>
<li><code>.csv</code> files contain the summed data, with column 1 containing the kinetic energies and the second column containing the summed intensity of the 9 CEM's.</li>
<li><code>.xml</code> files contain spectrometers metadata.</li>
<li>Data was analyzed using <strong>LG4X-V2</strong>: <a href="https://zenodo.org/records/15223359">https://zenodo.org/records/15223359</a></li>
</ul>

<h4>Analysis LEED Data:</h4>
<p>LEED patterns were simulated using <strong>LEEDPat</strong>: <br>
<a href="https://www.fhi.mpg.de/958975/LEEDpat4">https://www.fhi.mpg.de/958975/LEEDpat4</a></p>

<h4>Analysis STM Data:</h4>
<p><strong>Gwyddion</strong> was used for STM data analysis: <br>
<a href="https://gwyddion.net/">https://gwyddion.net/</a></p>

<h4>Structural Model:</h4>
<ul>
<li>The structural models were generated using the <strong>Python ASE package</strong>: <a href="https://ase-lib.org/index.html">https://ase-lib.org/index.html</a></li>
<li>The structural model was visualized using <strong>VESTA</strong>: <a href="https://jp-minerals.org/vesta/en/">https://jp-minerals.org/vesta/en/</a></li>
</ul>