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

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/).