Adatom complexes and self-healing mechanisms on graphene and single-wall carbon nanotubes

Point defects play a role in the functionalization, chemical activation, carrier transport, and nano-engineering of graphitic systems. Here, we use first-principles calculations to describe several processes that alter the properties of graphene and single-wall carbon nanotubes (SWCNTs) in the prese...

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Bibliographic Details
Published in:Carbon (New York) 2009-03, Vol.47 (3), p.901-908
Main Authors: Tsetseris, L., Pantelides, S.T.
Format: Article
Language:English
Subjects:
CARBON
CHEMICAL ACTIVATION
Cross-disciplinary physics: materials science
rheology
Exact sciences and technology
Fullerenes and related materials
diamonds, graphite
Graphene
Materials science
Nanocomposites
Nanomaterials
NANOSCIENCE AND NANOTECHNOLOGY
Nanostructure
NANOTUBES
Physics
POINT DEFECTS
Silicon
Single wall carbon nanotubes
Specific materials
Superstructures
TRANSPORT
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Description
Summary:Point defects play a role in the functionalization, chemical activation, carrier transport, and nano-engineering of graphitic systems. Here, we use first-principles calculations to describe several processes that alter the properties of graphene and single-wall carbon nanotubes (SWCNTs) in the presence of self-interstitials (SI’s). We find that, while two or four SI’s are stabilized in hillock-like structures that stay idle unless the system is heated to very high temperatures, clustering of three C adatoms leads to the formation of mobile protrusions on graphene and large enough SWCNTs. For different SI concentrations and SWCNT size, the interplay between mobile and immobile species may favor one of the two competing processes, self-healing or formation of adatom superstructures.
ISSN:0008-6223
1873-3891
DOI:10.1016/j.carbon.2008.12.002