Published March 16, 2022
| Version v1
Dataset
Open
Dataset supporting the paper "Doublet-Singlet-Doublet Transition in a Single Organic Molecule Magnet On-Surface Constructed with up to 3 Aluminum Atoms. Nano Letters 21, 8317 (2021)"
Creators
- 1. Centre d'Elaboration de Matériaux et d'Études Structurales (CEMES), Centre National de la Recherche Scientifique (CNRS), Université de Toulouse, 29 Rue J. Marvig, BP 94347, Cedex 31055 Toulouse, France; International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Material Sciences (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan
- 2. Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián, Spain
- 3. Institute of Chemical Research of Catalonia (ICIQ), Barcelona Institute of Science and Technology (BIST), 43007 Tarragona, Spain
- 4. Institute of Chemical Research of Catalonia (ICIQ), Barcelona Institute of Science and Technology (BIST), 43007 Tarragona, Spain; Department de Química Analítica i Química Orgànica, Universitat Rovira i Virgili, 43007 Tarragona, Spain
- 5. Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián, Spain; Donostia International Physics Center (DIPC), 20018 Donostia-San Sebastian, Spain
Description
Dataset corresponding to theoretical calculations in the paper "Doublet-Singlet-Doublet Transition in a Single Organic Molecule Magnet On-Surface Constructed with up to 3 Aluminum Atoms" Nano Letters 21, 8317 (2021), https://doi.org/10.1021/acs.nanolett.1c02881
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
NanoLetters_21_8317_2021_data.zip
Files
(23.5 MB)
| Name | Size | Download all |
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md5:9164c456f7417335cf6a6f390a4b23dc
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23.5 MB | Preview Download |
Additional details
Related works
- Cites
- Software: 10.5281/zenodo.3581159 (DOI)
- Is supplement to
- Journal article: 10.1021/acs.nanolett.1c02881 (DOI)
- Journal article: 10261/264061 (Handle)
References
- Nicolás Lorente, Roberto Robles. (2019). STMpw (v1.0b2). Zenodo. https://doi.org/10.5281/zenodo.3581159