Band gap of atomically precise graphene nanoribbons as a function of ribbon length and termination

Authors: Leopold Talirz 1*, Hajo Söde 2, Shigeki Kawai 3, Pascal Ruffieux 2, Ernst Meyer 4, Xinliang Feng 5, Klaus Müllen 5, Roman Fasel 6, Carlo A. Pignedoli 2*, Daniele Passerone2

  1. nanotech@surfaces Laboratory, Empa, Swiss Federal Laboratories for Materials Science and Technology, 8600 Dübendorf, Switzerland and Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingenierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne, 1950 Sion, Switzerland
  2. nanotech@surfaces Laboratory, Empa, Swiss Federal Laboratories for Materials Science and Technology, 8600 Dübendorf, Switzerland
  3. International Center for Materials Nanoarchitectonics, National Institute for Materials Science, 1-1, Namiki, Tsukuba, Ibaraki 305-0044, Japan
  4. Departmentof Physics and Swiss Nanoscience Institute, University of Basel, Klingelbergstrasse 82, 4056 Basel, Switzerland
  5. Max Planck Institute for Polymer Research, 55128 Mainz, Germany
  6. nanotech@surfaces Laboratory, Empa, Swiss Federal Laboratories for Materials Science and Technology, 8600 Dübendorf, Switzerland and and Department of Chemistry and Biochemistry, University of Bern, 3012 Bern, Switzerland
  • Corresponding authors emails: leopold.talirz@epfl.ch, carlo.pignedoli@empa.ch

DOI10.24435/materialscloud:2019.0069/v1 (version v1, submitted on 28 October 2019)

How to cite this entry

Leopold Talirz , Hajo Söde , Shigeki Kawai , Pascal Ruffieux , Ernst Meyer , Xinliang Feng , Klaus Müllen , Roman Fasel , Carlo A. Pignedoli , Daniele Passerone, Band gap of atomically precise graphene nanoribbons as a function of ribbon length and termination, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0069/v1.

Description

The record contains the theoretical data supporting a recent publication where we discuss the band gap of finite armchair graphene nanoribbons with a width of seven rows of carbon atoms (7‐AGNRs) on Au(111) through scanning tunneling microscopy/spectroscopy combined with density functional theory calculations.

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive entry.

Files

File name Size Description
data.tgz
MD5MD5: ff436eef60dea6b5daa65c7420b324a5
1.4 MiB example of jupyter notebook to read the README.yaml file, extract files from the tar
Read_YAML.ipynb
MD5MD5: 0b0f0b7becf356e28bc102f693d2a2b0
14.5 KiB tar file containing all data
ReadMe.yaml
MD5MD5: fa4537bfdb5ba87c75f10862bb7a9547
12.3 KiB README file in yaml format detailing the content of the record

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

External references

Journal reference (Manuscript where the data are discussed)
L. Talirz, H. Söde, S. Kawai, P. Ruffieux, E. Meyer, X. Feng, K. Müllen, R. Fasel, C. A. Pignedoli, D. Passerone ChemPhysChem 20, 2348-2353 (2019). doi:10.1002/cphc.201900313

Keywords

DFT MARVEL/DD3 ab initio graphene nanoribbons STM

Version history

28 October 2019 [This version]