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

{"references": ["Nicol\u00e1s Lorente, Roberto Robles. (2019). STMpw (v1.0b2). Zenodo. https://doi.org/10.5281/zenodo.3581159"]}