Carbon metal interactions and epitaxy in nanotube growth: Towards chirality-selected nanotube production

The nucleation of carbon nanotubes (CNTs) on catalyst cluster surfaces was studied by both molecular dynamics (MD) simulation and density functional theory (DFT) calculations. The analysis reveals the two important necessary conditions for the CNT growth: (i) weak tube wall-catalyst interaction and (ii) strong carbon dangling bond-catalyst interaction. A model of CNT growth is proposed to explain the efficiency of the catalyst and the chirality-selective nucleation of carbon nanotubes. [1] F. Ding, et al. J. Phys. Chem. B 108, 17369 (2004). [2] F. Ding, et al. J. Chem. Phys. 121, 2775 (2004). [3] F. Ding, et al. Nanotechnology 17, 543 (2006). [4] F. Ding, et al. Carbon 43, 2215 (2005).