Shantanu Mishra¹, Carlo Antonio Pignedoli^1*, Roman Fasel^1*

1 Empa - Swiss Federal Laboratories for Materials Science and Technology, Überlandstrasse 129, 8600 Dübendorf, Switzerland

* Corresponding authors emails: carlo.pignedoli@empa.ch, roman.fasel@empa.ch

DOI10.24435/materialscloud:2019.0012/v1 [version v1]

Publication date: Apr 07, 2019

How to cite this record

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

Materials Cloud sections using this data

Files

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External references

Keywords

density functional theory MARVEL/DD3 scanning tunneling microscopy scanning tunneling spectroscopy open-shell polycyclic aromatic hydrocarbons nonalternant polycyclic aromatic hydrocarbons atom manipulation