Proposed growth mechanism of single-walled carbon nanotubes

2019-10-15 08:35:07

carbon potential barrier nanotubes simulations

责任者: Cornwell, C.F.;Wille, L.T. 单位: Dept. of Phys., Florida Atlantic Univ., Boca Raton, FL, USA 来源出处: Chemical Physics Letters(Chem. Phys. Lett. (Netherlands)),1997/10/31,278(4-6):262-6 摘要: Open-ended single-wall carbon nanotubes are investigated at finite temperature using an empirical potential and molecular dynamics simulations. These tubes are observed to flare open at their ends due to the change in the local environment at their boundaries. Total energy calculations reveal that this tendency constitutes a potential barrier to tube closure and that the magnitude of the barrier depends on the tube radius. It is argued that this barrier will set an upper limit on the temperature at which tubes of a given radius can form 关键词: carbon;nanostructured materials;growth mechanism;single-walled C nanotubes;finite temperature;empirical potential simulations;molecular dynamics simulations;total energy calculations;C