Ab Initio Simulations of the Nucleation of Single-Walled Carbon Nanotubes |
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| Journal | Solid State Phenomena (Volumes 121 - 123) |
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| Volume | Nanoscience and Technology |
| Edited by | Chunli BAI, Sishen XIE, Xing ZHU |
| Pages | 1037-1040 |
| DOI | 10.4028/www.scientific.net/SSP.121-123.1037 |
| Citation | L. Li et al., 2007, Solid State Phenomena, 121-123, 1037 |
| Online since | March, 2007 |
| Authors | L. Li, S. Reich, J. Robertson |
| Keywords | Ab Initio, Bond Energy, Chirality Control, Single-Walled Carbon Nanotube |
| Abstract | We investigated the nucleation of SWNTs and the role of metallic catalyst using firstprinciples calculations. To avoid dangling bonds a closed cap forms on a metal surface. 6 pentagonal rings are introduced into the cap, which reduces the strain energy. A unique tube chirality then grows from the cap, which is controlled by the metal lattice at the nucleation stage. We found that chirality of nanotubes affects the bond energies, including dangling bonds, carbon-carbon bonds & carbonmetal bonds. |
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