Theory and experiment agree: single-walled carbon nanotube caps grow catalyst-free with chirality preference on a SiC surface |
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Authors: | Irle Stephan Wang Zhi Zheng Guishan Morokuma Keiji Kusunoki Michiko |
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Affiliation: | Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA. sirle@emory.edu |
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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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