Long time scale dynamics of carbon nanostructure growth

The spectacular properties of carbon nanotubes and graphene have generated worldwide commercial interest in these materials. However, realizing their full application in nanotechnology requires fundamental knowledge which is currently lacking. In particular, their properties strongly depend on their exact structure. How to control the structure during the growth is still elusive.Plasma-enhanced chemical vapor deposition (PECVD) has been envisaged as a means towards structure control due its ability to narrow the resulting chirality distribution with respect to thermal CVD and other growth techniques. In PECVD, however, several synergistic effects, such as the interplay between growth species, electric field and catalyst have not been investigated yet. Also, simultaneous etching complicates the PECVD-based growth process of CNTs and graphene considerably. Moreover, also the nucleation mechanism of multi-walled CNTs in both CVD setups is still unclear. In this project, we aim to study both CVD-based growth processes in the picosecond-to-seconds regime, by making use of a novel, in-house developed simulation method, called collective variable-driven hyperdynamics. In particular, we will analyze the intermediate nanoscale mechanisms in detail, focussing explicitly on the synergistic effects, which are extremely difficult to observe directly by experiments. We envisage that this research will lead to the understanding that is required to eventually control the carbon structure.

Keywords:CARBON NANOTUBE, SIMULATION (NUMERIC)

Disciplines:Applied mathematics in specific fields, Classical physics, Physics of gases, plasmas and electric discharges, Physical chemistry