title: Atomistic nucleation and growth mechanism for single-wall carbon nanotubes on catalytic nanoparticle surfaces.
abstract: We demonstrate an atomistic nucleation and growth mechanism for single-wall carbon nanotubes (SWNTs) on catalytic nanoparticle surfaces based on a core-shell model. We show by ab initio calculations that strain relief between the metal core and carbon shell plays a crucial role in facilitating the hexagonal tubular growth. The incipient nucleation begins with the formation of a hemispherical fullerene cap by a size-selected core-shell bonding process which is followed by a repeated phase-separating growth mode with increasing energetic stability via periodic pulsatile strain relief along the tubular growth pathway. These results provide an excellent account for experimental observations and shed new light on the origin and underlying dynamics of SWNT growth.
authors.affiliation: Institute of Physics, Chinese Academy of Sciences, Beijing, People's Republic of China. wjt@aphy.iphy.ac.cn
authors.forename: Jian-Tao
authors.initials: JT
authors.lastname: Wang
authors.forename: Changfeng
authors.initials: C
authors.lastname: Chen
authors.forename: Kaoru
authors.initials: K
authors.lastname: Ohno
authors.forename: Enge
authors.initials: E
authors.lastname: Wang
authors.forename: Xiao-Long
authors.initials: XL
authors.lastname: Chen
authors.forename: Ding-Sheng
authors.initials: DS
authors.lastname: Wang
authors.forename: Hiroshi
authors.initials: H
authors.lastname: Mizuseki
authors.forename: Yoshiyuki
authors.initials: Y
authors.lastname: Kawazoe