Bound and free self-interstitial defects in graphite and bilayer graphene: A computational study

The role of self-interstitials in the response of layered carbon materials such as graphite, bilayer graphene and multiwalled carbon nanotubes to irradiation has long remained a puzzle. Using density-functional-theory methods with an exchange and correlation functional which takes into account the i...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2011-07, Vol.84 (2), Article 024114
Main Authors: Gulans, Andris, Krasheninnikov, Arkady V., Puska, Martti J., Nieminen, Risto M.
Format: Article
Language:English
Subjects:
CALCULATION METHODS
CARBON
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
CORRELATIONS
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
DENSITY FUNCTIONAL METHOD
ELEMENTS
GRAPHITE
HONEYCOMB STRUCTURES
INTERACTIONS
INTERSTITIALS
IRRADIATION
LAYERS
MECHANICAL STRUCTURES
MINERALS
NANOSTRUCTURES
NANOTUBES
NONMETALS
POINT DEFECTS
SIMULATION
VAN DER WAALS FORCES
VARIATIONAL METHODS
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Summary:The role of self-interstitials in the response of layered carbon materials such as graphite, bilayer graphene and multiwalled carbon nanotubes to irradiation has long remained a puzzle. Using density-functional-theory methods with an exchange and correlation functional which takes into account the interlayer van der Waals interaction in these systems without any material-specific empirical parameters, we study the energetics and migration of single- and di-interstitials in graphite and bilayer graphene. We show that two classes of interstitials, ''bound'' and ''free,'' can coexist. The latter are mobile at room and lower temperatures, which explains the experimental data and reconciles them with the results of atomistic simulations. Our results shed light on the behavior of graphite and carbon nanotubes under irradiation and have implications for irradiation-mediated processing of bilayer graphene.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.84.024114