Analysis of Lateral Orientation of Single-Walled Carbon Nanotube on Graphite

Abstract

We investigate the stable lateral orientation of the single-walled carbon nanotube (SW-CNT) physically adsorbed onto the graphite substrate surface using molecular mechanics simulation. The system of the (3,3) armchair-type SW-CNT comprised of 198 carbon atoms with a length of 40.3 Å interacting with the rigid graphene sheet is considered. Effect of the initial lateral orientation on the final lateral orientation is discussed. The stability of the initial and the final stable orientations can be explained by analyzing the interaction energy between the SW-CNT and the substrate, as a function of the rotational angle θ and the center position r_c=(x_c,y_c) of the SW-CNT, within the lateral (0001) plane of the graphite substrate. Molecular mechanics simulations for the perfect substrate surface under the condition T=0 give the final stable minima near the initial states, instead of the atomic-scale locking around the global minima. [DOI: 10.1380/ejssnt.2009.48]