title: Theory and experiment agree: single-walled carbon nanotube caps grow catalyst-free with chirality preference on a SiC surface.
abstract: High-temperature quantum chemical molecular dynamics simulations have been performed on model systems of thin SiC crystal surfaces with two graphene sheets placed on top of either C or Si face. In agreement with experiment, we find that (a) the C-face-attached graphene layer warps readily to form small diameter, stable nanocaps, suitable for further perpendicular growth of nanotubes, (b) the Si-face-attached graphene sheet does not readily wrap and forms more volatile Si-graphene bonds, and (c) C face nanocaps appear to anneal to dome-shape structures with zigzag chirality.
authors.affiliation: Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA. sirle@emory.edu
authors.forename: Stephan
authors.initials: S
authors.lastname: Irle
authors.forename: Zhi
authors.initials: Z
authors.lastname: Wang
authors.forename: Guishan
authors.initials: G
authors.lastname: Zheng
authors.forename: Keiji
authors.initials: K
authors.lastname: Morokuma
authors.forename: Michiko
authors.initials: M
authors.lastname: Kusunoki