title: Fullerene and nanotube growth: new insights using first principles and molecular dynamics.
abstract: Shortly after the discovery of fullerenes, many researchers pointed out that carbon nanotubes could be considered as elongated fullerenes. However, the detailed formation mechanism for both structures has been a topic of debate for several years, and consequently it has been difficult to draw a clear connection between the two systems. While the synthesis conditions appear to be different for both fullerenes and nanotubes, here, we demonstrate that it is highly likely that, at an initial growth stage, single-walled carbon nanotubes begin to grow from a hemisphere-like fullerene cap. More importantly, by analysing the minimum-energy path, it is shown that the insertion of C2 fragments drives the transformation of this fullerene cap into an elongated structure that leads to the formation of very short carbon nanotubes.This article is part of the themed issue 'Fullerenes: past, present and future, celebrating the 30th anniversary of Buckminster Fullerene'.
authors: Global Aqua Innovation Center, Shinshu University, 4-17-1 Wakasato, Nagano 380-8553, Japan.
authors: Rodolfo
authors: R
authors: Cruz-Silva
authors: Global Aqua Innovation Center, Shinshu University, 4-17-1 Wakasato, Nagano 380-8553, Japan Research Organization for Information Science and Technology, 2-32-3 Kitashinagawa, Shinagawa-ku, Tokyo 140-0001, Japan.
authors: Takumi
authors: T
authors: Araki
authors: Global Aqua Innovation Center, Shinshu University, 4-17-1 Wakasato, Nagano 380-8553, Japan Institute of Carbon, Science and Technology, Shinshu University, 4-17-1 Wakasato, Nagano 380-8553, Japan.
authors: Takuya
authors: T
authors: Hayashi
authors: Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, NY 12180-3590, USA.
authors: Humberto
authors: H
authors: Terrones
authors: Institute of Carbon, Science and Technology, Shinshu University, 4-17-1 Wakasato, Nagano 380-8553, Japan Department of Physics, Pennsylvania State University, University Park, PA 16802, USA Department of Chemistry, Pennsylvania State University, University Park, PA 16802, USA Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA 16802, USA Center for 2-Dimensional & Layered Materials, Pennsylvania State University, University Park, PA 16802, USA mut11@psu.edu.
authors: Mauricio
authors: M
authors: Terrones
authors: Global Aqua Innovation Center, Shinshu University, 4-17-1 Wakasato, Nagano 380-8553, Japan Institute of Carbon, Science and Technology, Shinshu University, 4-17-1 Wakasato, Nagano 380-8553, Japan endo@endomoribu.shinshu-u.ac.jp.
authors: Morinobu
authors: M
authors: Endo
keywords: fullerenes; molecular dynamics; nanotubes