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research article

Origin of metallic-like behavior in disordered carbon nano-onions

Cernevics, Kristians  
•
Fuechsle, Martin
•
Broome, Matthew
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April 4, 2023
Carbon

Carbon nano-onions are a class of nanomaterials that can exhibit long electron spin relaxation times at room temperature and thus hold promise as potential building blocks for spintronics and quantum information processing devices. Despite first being synthesized 30 years ago, there exists a gap in understanding electronic and magnetic properties of these nanostructures. Here we investigate the origin of the metallic-like behavior that has been observed experimentally in disordered nano-onions. Employing a density functional tight-binding approach and starting from ordered multi-shell fullerenes, we develop realistic models of highly disordered nano-onions comprised of nanometer-scale graphitic flakes. We find that multiple parameters such as flake size, edge structure and substituent groups can give rise to in-gap metallic states, effectively closing the HOMO-LUMO gap.

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Type
research article
DOI
10.1016/j.carbon.2023.03.056
Web of Science ID

WOS:000976599000001

Author(s)
Cernevics, Kristians  
•
Fuechsle, Martin
•
Broome, Matthew
•
Choucair, Mohammad
•
V. Yazyev, Oleg  
Date Issued

2023-04-04

Publisher

PERGAMON-ELSEVIER SCIENCE LTD

Published in
Carbon
Volume

208

Start page

303

End page

310

Subjects

Chemistry, Physical

•

Materials Science, Multidisciplinary

•

Chemistry

•

Materials Science

•

carbon nano-onions

•

onion-like carbon

•

multi-wall fullerenes

•

electronic structure

•

density functional tight-binding

•

defects

•

electronic-properties

•

transformation

•

nanoparticles

•

simulations

•

microscopy

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
C3MP  
Available on Infoscience
May 22, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/197715
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