10.24435/MATERIALSCLOUD:2019.0012/V1
Mishra, Shantanu
Pignedoli, Carlo Antonio
Fasel, Roman
Tailoring Bond Topologies in Open-Shell Graphene Nanostructures
Materials Cloud
2019
density functional theory
MARVEL/DD3
scanning tunneling microscopy
scanning tunneling spectroscopy
open-shell polycyclic aromatic hydrocarbons
nonalternant polycyclic aromatic hydrocarbons
atom manipulation
2019-04-07
en
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
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