Ab Initio Simulations of the Nucleation of Single-Walled Carbon Nanotubes
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.
Chunli BAI, Sishen XIE, Xing ZHU
L. Li et al., "Ab Initio Simulations of the Nucleation of Single-Walled Carbon Nanotubes", Solid State Phenomena, Vols. 121-123, pp. 1037-1040, 2007