Joint properties between carbon nanotube and gold at different energy levels from molecular dynamics

We report on the interfacial structure and the load–displacement characteristics of joints between gold and carbon nanotube (CNT) based on molecular dynamics study. We find that all energy levels lead to similar bonding strength but different displacement bearing ability, which correlates well with the predicted cohesive strength of the electrode–CNT interface, though the high energy level distorts the CNT structure. 1000 K leads to stable load–displacement curve up to 5 nm, suggesting an increased bonding status. This nanostructure shows significantly improved bonding status that allows for utility and transportation in severe environments.

► A molecular dynamics model of joining between carbon nanotube and gold nanoparticle is established.
► The influence of energy level on the joint structure is calculated.
► The influence of joint structure on the tensile performance of the joint is calculated.