Stability of single-wall silicon carbide nanotubes - molecular dynamics simulations

摘要

One-dimensional silicon carbide (SiC) nanotubes and nanowires are both realizable and may co-exist. The stability of SiC nanotubes relative to nanowires and against heating is still unknown. Using classical molecular dynamics simulations, the authors investigate the stabilities of SiC nanotubes; as a first step, the study focuses on single-wall nanotubes (SWNTs). The results show that SiC nanotubes are more stable than nanowires below a critical diameter of about 1.6 nm, while SiC nanowires are more stable than nanotubes beyond that. As temperature increases, melting takes place at about 1620 K in SiC nanotubes by heterogeneous nucleation from the non-hexagonal defects due to reconstruction at a free end, and at about 1820 K in nanotubes without free ends by homogeneous nucleation within the wall from thermally activated 5-7-7-5 defects. In both cases formation of Si-Si and C-C bonds proceeds melting. (C) 2008 Elsevier B.V. All rights reserved.