Dataset supporting the paper "Electronic decoupling of polyacenes from the underlying metal substrate by sp3 carbon atoms. Communications Physics 3, 159 (2020)"

  1. Mohammed, Mohammed S. G. 1
  2. Colazzo, Luciano 1
  3. Robles, Roberto 2
  4. Dorel, Ruth 3
  5. Echavarren, Antonio M. 4
  6. Lorente, Nicolás 5
  7. G. de Oteyza, Dimas 6
  1. 1 Donostia International Physics Center (DIPC), 20018, San Sebastián, Spain; Centro de Física de Materiales (CSIC-UPV/EHU)—MPC, 20018, San Sebastián, Spain
  2. 2 Centro de Física de Materiales (CSIC-UPV/EHU)—MPC, 20018, San Sebastián, Spain
  3. 3 Institute of Chemical Research of Catalonia (ICIQ), Barcelona Institute of Science and Technology, 43007, Tarragona, Spain
  4. 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. 5 Centro de Física de Materiales (CSIC-UPV/EHU)—MPC, 20018, San Sebastián, Spain; Donostia International Physics Center (DIPC), 20018, San Sebastián, Spain
  6. 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
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Editor: Zenodo

Año de publicación: 2022

Tipo: Dataset

DOI: 10.5281/ZENODO.6279109 lock_openAcceso abierto editor

Resumen

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>