Adatom complexes and self-healing mechanisms on graphene and single-wall carbon nanotubes
- 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 Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 1049131
- Journal Information:
- Carbon, Vol. 47, Issue 3; ISSN 0008-6223
- Country of Publication:
- United States
- Language:
- English
Similar Records
Adsorbate-Induced Defect Formation and Annihilation on Graphene and Single-Walled Carbon Nanotubes
Migration of a carbon adatom on a charged single-walled carbon nanotube