A molecular dynamics study of the nucleation, thermal stability and nanomechanics of carbon nanocones

作者：Tsai Ping Chi; Fang Te Hua^*

来源：Nanotechnology, 2007, 18(10): 105702.

DOI：10.1088/0957-4484/18/10/105702

In this study, the nucleation mechanism of carbon nanocones is investigated using molecular dynamics ( MD) simulations and structural analyses and is compared with that of carbon nanotubes. It is shown that the structural stability of carbon nanocones is sensitive to the cone apex angle. Specifically, an increase in the conical angle results in a moderate improvement in the structural stability of the nanocone as a result of a lower strain energy in the capped mantle. The simulation results also show that the melting temperature of the nanocone increases with increasing conical angle. Furthermore, it is observed that a metastable tube-like structure is formed in carbon nanocones with a lower conical angle at temperatures ranging from 2400 to 3600 K. Finally, the numerical simulations reveal that the mechanical properties of carbon nanocones under nanoindentation are strongly dependent on the conical angle. For carbon nanocones with a large conical angle, the high deformation-promoted reactivity and reversible mechanical response have been performed due to highly symmetrical networks.

• 出版日期2007-3-14