Dataset supporting the paper "Electronic decoupling of polyacenes from the underlying metal substrate by sp3 carbon atoms. Communications Physics 3, 159 (2020)"
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Mohammed, Mohammed S. G.
1
- Colazzo, Luciano 1
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Robles, Roberto
2
- Dorel, Ruth 3
- Echavarren, Antonio M. 4
- Lorente, Nicolás 5
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G. de Oteyza, Dimas
6
- 1 Donostia International Physics Center (DIPC), 20018, San Sebastián, Spain; Centro de Física de Materiales (CSIC-UPV/EHU)—MPC, 20018, San Sebastián, Spain
- 2 Centro de Física de Materiales (CSIC-UPV/EHU)—MPC, 20018, San Sebastián, Spain
- 3 Institute of Chemical Research of Catalonia (ICIQ), Barcelona Institute of Science and Technology, 43007, Tarragona, Spain
- 4 Institute of Chemical Research of Catalonia (ICIQ), Barcelona Institute of Science and Technology, 43007, Tarragona, Spain; Departament de Química Orgànica i Analítica, Universitat Rovira i Virgili, 43007, Tarragona, Spain
- 5 Centro de Física de Materiales (CSIC-UPV/EHU)—MPC, 20018, San Sebastián, Spain; Donostia International Physics Center (DIPC), 20018, San Sebastián, Spain
- 6 Donostia International Physics Center (DIPC), 20018, San Sebastián, Spain; Centro de Física de Materiales (CSIC-UPV/EHU)—MPC, 20018, San Sebastián, Spain; Ikerbasque, Basque Foundation for Science, 48013, Bilbao, Spain
Editor: Zenodo
Ano de publicación: 2022
Tipo: Dataset
Resumo
Dataset corresponding to theoretical calculations of the paper "Electronic decoupling of polyacenes from the underlying metal substrate by sp3 carbon atoms". Communications Physics 3, 159 (2020). https://doi.org/10.1038/s42005-020-00425-y Two folders corresponding to pentacene and dihydroheptacene structures on Ag(001): CONTCAR files: relaxed structures in VASP format. They can be visualized with VESTA (https://jp-minerals.org/vesta/en/) .siesta files: STM images in WsXM format (http://www.wsxm.eu/) simulated using STMpw (https://doi.org/10.5281/zenodo.3581159).<br>