Extensive Study on Carbon Nanotube Junctions of Different Chirality, Angles Specifications and Overlap

摘要

Carbon nanotube (CNTs) junctions are not only the defect but also the required building blocks for many applications such as: switches, rectifiers, field effect transistors etc. The irregular nature of junctions invites defect sites (non-hexagonal rings) on its structure. Even the junctions topology are random but are constrained under Euler’s formula. Different types of junctions can be formed along with parameters such as chirality, diameter, fusion angle, extent of overlap etc. Junctions thus produced can be specified along with the set of non-hexagonal rings. In our extensive search, we have generated variety of carbon nanotube junctions playing with different parameters in which primal and dual meshing concept was used. Energetic stability along with different set of non-hexagonal defects were explored using molecular mechanics method. The study helps to select the best candidate structure specified under charality, diameter, and angle of fusion and extent of overlap. Furthermore, search for identification of energetically most stable candidate junction were done along with the annihilation of defect sites as well.