PROPOSED GROWTH-MECHANISM OF SINGLE-WALLED CARBON NANOTUBES

Open-ended single-wall carbon nanotubes are investigated at finite tem perature using an empirical potential and molecular dynamics simulatio ns. These tubes are observed to flare open at their ends due to the ch ange in the local environment at their boundaries. Total energy calcul ations reveal that this tendency constitutes a potential barrier to tu be closure and that the magnitude of the barrier depends on the tube r adius. It is argued that this barrier will set an upper Limit on the t emperature at which tubes of a given radius can form. (C) 1997 Elsevie r Science B.V.