Adsorption and migration of carbon adatoms on carbon nanotubes: Density-functional ab initio and tight-binding studies

Loading...
Thumbnail Image
Journal Title
Journal ISSN
Volume Title
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2004
Major/Subject
Mcode
Degree programme
Language
en
Pages
073402/1-4
Series
Physical Review B, Volume 69, Issue 7
Abstract
We employ density-functional plane-wave ab initio and tight-binding methods to study the adsorption and migration of carbon adatoms on single-walled carbon nanotubes. We show that the adatom adsorption and migration energies strongly depend on the nanotube diameter and chirality, which makes the model of the carbon adatom on a flat graphene sheet inappropriate. Calculated migration energies for the adatoms agree well with the activation energies obtained from experiments on annealing of irradiation damage in single-walled nanotubes and attributed to single carbon interstitials.
Description
Keywords
carbon nanotubes, carbon adatoms
Other note
Citation
Krasheninnikov, A. V. & Nordlund, K. & Lehtinen, P. O. & Foster, A. S. & Ayuela, A. & Nieminen, Risto M. 2004. Adsorption and migration of carbon adatoms on carbon nanotubes: Density-functional ab initio and tight-binding studies. Physical Review B. Volume 69, Issue 7. 073402/1-4. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.69.073402.