Published March 2, 2022
| Version v1
Dataset
Open
Dataset supporting the paper "Supramolecular chemistry based on 4-acetylbiphenyl on Au(111). Phys. Chem. Chem. Phys. 22: 15208 (2020)"
Authors/Creators
- 1. Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo de Manuel de Lardizabal 5, 20018 Donostia-San Sebastián, Spain
- 2. Center for Advancing Electronics Dresden, TU Dresden, 01069 Dresden, Germany
- 3. Centre d'Elaboration de Matériaux et d'Études Structurales (CEMES), CNRS, Université de Toulouse, 29 Rue J. Marvig, BP 4347, 31055 Toulouse Cedex, France
- 4. Centro de Fisica de Materiales CFM/MPC (CSIC-UPV/EHU), 20018 Donostia-San Sebastián, Spain; Donostia International Physics Center, 20018 Donostia-S. Sebastian, Spain
Description
Dataset corresponding to theoretical calculations in the paper "Supramolecular chemistry based on 4-acetylbiphenyl on Au(111)" Phys. Chem. Chem. Phys. 22: 15208 (2020), http://dx.doi.org/10.1039/d0cp01657h
List of files:
Several folders corresponding to the figures of the paper. They contain:
- .siesta files: STM images in WsXM format (http://www.wsxm.eu/) simulated using STMpw (https://doi.org/10.5281/zenodo.3581159).
- CONTCAR and POSCAR 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
PCCP_22_15208_2020_data.zip
Files
(60.9 MB)
| Name | Size | Download all |
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md5:a787310e559e61ee59c2512aa433b28d
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60.9 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/D0CP01657H (DOI)
- Journal article: 10261/224916 (Handle)
References
- Nicolás Lorente, Roberto Robles. (2019). STMpw (v1.0b2). Zenodo. https://doi.org/10.5281/zenodo.3581159