Molecular Dynamics Simulation of the Effect of Carbon Nanotube Chirality on Nano-Joining with Gold Particle

Abstract

The behavior of gold atoms depending on the CNT chirality in a nanojoining process is studied by molecular dynamics simulation. The deformation regularity and the diffusing characteristic of the gold particle during the joining process, as well as the C-Au bonds distribution in the final joint are studied. Our results show that when joining with higher spirality CNT, gold particle tends to deform more. With the CNT more similar to armchair type, the gold particle as a whole displaces more. In the final joint, the total bonds number decreases from typical armchair CNT to typical zig-zag CNT. However, the bonds distribution in detail is irregular from joint to joint, which is the consequence of lattice structure of both materials.

Fullerenes, carbon nanotubes and graphene as tetrel bond donors and acceptors of electrophiles

“…CNTs with different chirality show different electrical properties. [118][119][120] We built models of a few CNTs with different chirality parameters, including (3, 0), (4, 0), (5, 0), (3,3), (4,4), (5,5), (1,2), and (2, 3), using the packages TubeGen 3. 4 (ref.…”