Tailoring Bond Topologies in Open-Shell Graphene Nanostructures

Authors: Roman Fasel1*, Carlo Antonio Pignedoli1*, Shantanu Mishra1

  1. Empa - Swiss Federal Laboratories for Materials Science and Technology, Überlandstrasse 129, 8600 Dübendorf, Switzerland
  • Corresponding authors emails: roman.fasel@empa.ch, carlo.pignedoli@empa.ch

DOI10.24435/materialscloud:2019.0012/v1 (version v1, submitted on 07 April 2019)

How to cite this entry

Roman Fasel, Carlo Antonio Pignedoli, Shantanu Mishra, Tailoring Bond Topologies in Open-Shell Graphene Nanostructures, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0012/v1.

Description

The data contained in this record, raw data of images and input files to reproduce calculations, support our recent report for the on-surface synthesis and characterization of two ultralow-gap open-shell molecules, namely peri-tetracene, a benzenoid graphene fragment with zigzag edge topology, and dibenzo[a,m]dicyclohepta[bcde,nopq]rubicene, a nonbenzenoid nonalternant structural isomer of peri-tetracene with two embedded azulene units. Our results provide an understanding of the ramifications of altered bond topologies at the single-molecule scale, with the prospect of designing functionalities in carbon-based nanostructures via engineering of bond topology

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

Keywords

density functional theory MARVEL scanning tunneling microscopy scanning tunneling spectroscopy open-shell polycyclic aromatic hydrocarbons nonalternant polycyclic aromatic hydrocarbons atom manipulation

Version history

07 April 2019 [This version]