Dataset supporting the paper "Thioetherification of Br-Mercaptobiphenyl Molecules on Au(111). Nano Letters 23, 1350 (2023)"

<p>Dataset corresponding to theoretical calculations in the paper &quot;Thioetherification of Br-Mercaptobiphenyl Molecules on Au(111). Nano Letters 23, 1350 (2023)&quot; DOI: <a href="https://doi.org/10.1021/acs.nanolett.2c04619">https://doi.org/10.1021/acs.nanolett.2c04619</a></p> <p>List of files:</p> <p>Several folders corresponding to the figures of the paper. They contain:</p> <ul> <li>.dat files: STM images simulated using STMpw (<a href="https://doi.org/10.5281/zenodo.3581159">https://doi.org/10.5281/zenodo.3581159</a>). They can be processed with the programs and scripts in the Utils directory of STMpw.</li> <li>CONTCAR files: relaxed structures in VASP format. They can be visualized with VESTA (<a href="https://jp-minerals.org/vesta/en/">https://jp-minerals.org/vesta/en/</a>).</li> <li>.agr: grace files (<a href="https://plasma-gate.weizmann.ac.il/Grace/">https://plasma-gate.weizmann.ac.il/Grace/</a>).</li> </ul>