Nanotube and nanohorn nucleation from graphitic patches: Tight-binding molecular-dynamics simulations - art. no. 033404

摘要

We performed tight-binding molecular-dynamics simulations of the reactive collision of graphitic patches and found that nuclei of nanotube, nanohorn, and nanocage were formed after the collision. In the reaction, chemical bonds were initially formed at one to three edges depending on the relative stacking of the patches, which was followed by the capping process that depends sensitively on the temperatures. These results indicate that the patches in the gas phase are a good precursor of carbon nano-objects and suggest the possibility of controlling the nucleation process with temperature or pressure. [References: 9]