Published March 6, 2023
| Version v1
Dataset
Open
Dataset supporting the paper "Thioetherification of Br-Mercaptobiphenyl Molecules on Au(111). Nano Letters 23, 1350 (2023)"
Authors/Creators
- 1. Donostia International Physics Center (DIPC), 20018 San Sebastián, Spain; Advanced Polymers and Materials: Physics, Chemistry and Technology, Chemistry Faculty (UPV/EHU), 20018 San Sebastián, Spain; Centro de Física de Materiales CFM/MPC(CSIC- UPV/EHU), 20018 San Sebastián, Spain
- 2. Centro de Física de Materiales CFM/ MPC(CSIC-UPV/EHU), 20018 San Sebastián, Spain
- 3. Donostia International Physics Center (DIPC), 20018 San Sebastián, Spain; Centro de Física de Materiales CFM/MPC(CSIC-UPV/EHU), 20018 San Sebastián, Spain
- 4. Donostia International Physics Center (DIPC), 20018 San Sebastián, Spain; Advanced Polymers and Materials: Physics, Chemistry and Technology, Chemistry Faculty (UPV/EHU), 20018 San Sebastián, Spain; Centro de Física de Materiales CFM/MPC(CSIC-UPV/EHU), 20018 San Sebastián, Spain; Ikerbasque Research Foundation for Science, Bilbao 48009, Spain
Description
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/).
Files
NanoLetters_23_1350_2023_data.zip
Files
(69.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:caf0203041b6768783eb1cbdd12d0fe6
|
69.7 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.nanolett.2c04619 (DOI)
References
- Nicolás Lorente, Roberto Robles. (2019). STMpw (v1.0b2). Zenodo. https://doi.org/10.5281/zenodo.3581159