Molecular dynamics simulations of the transformation of carbon peapods into double-walled carbon nanotubes

作者：Suarez Martinez I^*; Higginbottom P J; Marks N A

来源：Carbon, 2010, 48(12): 3592-3598.

DOI：10.1016/j.carbon.2010.06.004

The transformation of carbon peapods (encapsulated fullerenes in nanotubes) into doublewalled nanotubes was studied using molecular dynamics simulation. The simulations reproduce the two main trends known experimentally: the production of low-defect nanotubes and the templating effect of the outer tube. The process involves a low-temperature polymerization of the fullerenes followed by higher temperature self-assembly into a tube. Modelling of this second stage is made possible by the use of the Environment-Dependent Interaction Potential, a large number of atoms and long-time annealing. Analysis shows that the outer tube acts as a container for the self-assembly process, analogous to previous simulations and experiments in which free surfaces, either external or internal, template the formation of highly ordered sp(2) phases.

• 出版日期2010-10