Published March 7, 2022
| Version v1
Dataset
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Dataset supporting the paper "Inducing open-shell character in porphyrins through surface-assisted phenalenyl π-extension. J. Am. Chem. Soc 142, 18109 (2020)"
Creators
- 1. nanotech@surfaces Laboratory, Empa-Swiss Federal Laboratories for Materials Science and Technology, 8600 Dübendorf, Switzerland; Materials Genome Institute, Shanghai University, 200444 Shanghai, China
- 2. Departamento de Quı́mica Orgánica, Universidad Autónoma de Madrid, 28049 Madrid, Spain; IMDEA-Nanociencia, Campus de Cantoblanco, 28049 Madrid, Spain
- 3. Centro de Fı́sica de Materiales, CFM/MPC (CSIC-UPV/EHU), Paseo de Manuel de Lardizabal 5, 20018 Donostia-San Sebastián, Spain
- 4. nanotech@surfaces Laboratory, Empa-Swiss Federal Laboratories for Materials Science and Technology, 8600 Dübendorf, Switzerland
- 5. Centro de Fı́sica de Materiales, CFM/MPC (CSIC-UPV/EHU), Paseo de Manuel de Lardizabal 5, 20018 Donostia-San Sebastián, Spain; Donostia International Physics Center (DIPC), 20018 Donostia-San Sebastián, Spain
- 6. IMDEA-Nanociencia, Campus de Cantoblanco, 28049 Madrid, Spain; Departamento de Quı́mica Orgánica, Universidad Autónoma de Madrid, 28049 Madrid, Spain; Institute for Advanced Research in Chemical Sciences (IAdChem), Universidad Autónoma de Madrid, 28049 Madrid, Spain
- 7. Departamento de Quı́mica Orgánica, Universidad Autónoma de Madrid, 28049 Madrid, Spain; IMDEA-Nanociencia, Campus de Cantoblanco, 28049 Madrid, Spain; Institute for Advanced Research in Chemical Sciences (IAdChem), Universidad Autónoma de Madrid, 28049 Madrid, Spain
- 8. nanotech@surfaces Laboratory, Empa-Swiss Federal Laboratories for Materials Science and Technology, 8600 Dübendorf, Switzerland; Department of Chemistry and Biochemistry, University of Bern, 3012 Bern, Switzerland
Description
Dataset corresponding to theoretical calculations in the paper "Inducing open-shell character in porphyrins through surface-assisted phenalenyl π-extension. J. Am. Chem. Soc 142, 18109 (2020)" DOI: 10.1021/jacs.0c07781.
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 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
JACS_142_18109_2020_data.zip
Files
(36.1 MB)
| Name | Size | Download all |
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md5:4c7f788e414c9ce403dcd7b7d69ce9e8
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jacs.0c07781 (DOI)
- Journal article: 10261/235375 (Handle)
References
- Nicolás Lorente, Roberto Robles. (2019). STMpw (v1.0b2). Zenodo. https://doi.org/10.5281/zenodo.3581159