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

Journal Article · Thu Jan 01 04:00:00 EST 2009 · Carbon

DOI:https://doi.org/10.1016/j.carbon.2008.12.002· OSTI ID:1049131

Tsetseris, Leonidas ^[1]; Pantelides, Sokrates T ^[1]

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1. ORNL

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.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: DOE Office of Science; SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1049131
• Journal Information: Carbon, Journal Name: Carbon Journal Issue: 3 Vol. 47; ISSN 0008-6223; ISSN CRBNAH
• Country of Publication: United States
• Language: English

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
CARBON
CHEMICAL ACTIVATION
NANOTUBES
POINT DEFECTS
TRANSPORT