materialscloud:2019.0012/v1

Tailoring Bond Topologies in Open-Shell Graphene Nanostructures

Shantanu Mishra1, Carlo Antonio Pignedoli1*, Roman Fasel1*

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), 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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License

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

Keywords

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

Version history:

2019.0012/v1 (version v1) [This version] Apr 07, 2019 DOI10.24435/materialscloud:2019.0012/v1