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.
| Original language | English |
|---|---|
| Article number | 044702 |
| Journal | Journal of Chemical Physics |
| Volume | 125 |
| Issue number | 4 |
| DOIs | |
| State | Published - 2006 |
| Externally published | Yes |
Funding
One of the authors (S.I.) acknowledges a short term visiting fellowship from JSPS to Nagoya University. The authors thank Professor Marcus Elstner for providing the DFTB code and Professor Thomas Frauenheim for the DFTB Si–C and Si–C parameters. This work was partially supported by a grant from the Mitsubishi Chemical Corporation, and computer resources were provided in part by the Air Force Office of Scientific Research through a DURIP grant (FA9550-04-1-0321) and access to MSRC as well as by the Cherry L. Emerson Center of Emory University. The authors also thank the Pacific Northwest Laboratory EMSL for valuable computer time.