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Updated: Jul 20, 2026

Fabrication, Densification, and Replica Molding of 3D Carbon Nanotube Microstructures
Published on: July 2, 2012
Theory and experiment agree: single-walled carbon nanotube caps grow catalyst-free with chirality preference on a SiC
Stephan Irle1, Zhi Wang, Guishan Zheng
1Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA. sirle@emory.edu
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.
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