Adsorption and migration of carbon adatoms on zigzag carbon nanotubes

• Published in: Carbon (New York) Vol. 42; no. 5; pp. 1021 - 1025
• Main Authors: Krasheninnikov, A.V., Nordlund, K., Lehtinen, P.O., Foster, A.S., Ayuela, A., Nieminen, R.M.
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Oxford Elsevier Ltd 2004; Elsevier Science
• Subjects: Carbon nanotubes; Chemistry; Cross-disciplinary physics: materials science; rheology; Defect annealing; Electron irradiation; Exact sciences and technology; Fullerenes and related materials; diamonds, graphite; General and physical chemistry; Ion irradiation; Materials science; Physics; Specific materials; Surface physical chemistry; Carbon nanotubes; Ion irradiation; Electron irradiation; Defect annealing; Adsorption; Carbon; Migration
• ISSN: 0008-6223; 1873-3891
• DOI: 10.1016/j.carbon.2003.12.025

Using density-functional tight-binding and ab initio methods we study the adsorption and migration of carbon adatoms on surfaces of single-walled zigzag carbon nanotubes. We demonstrate that the adatoms form strong covalent bonds with the nanotubes and that the migration is strongly anisotropic. The adatom adsorption energy and migration barrier depend on the nanotube diameter and chirality. The migration barriers, being in the range of 0.6–1 eV, are in a good agreement with the experimental values (about 0.8 eV) reported in the literature.