The structure is built by atomic simulation environment [17] using python coding software. MWCNTs used in this study contain up to seven walls. Their chiralities are (5,5), (10,10), (15,15), (20,20), (25,25), (30,30), and (35,35), armchair CNTs, and a length of 27 Å have been modeled. Cu slab's thickness in *y*-direction is 15 Å and is chosen to be larger than C–Cu cut-off distance which is 7.7 Å (2.5*σ* which is the finite distance at which the interparticle potential is zero [18]). The length in *x*-direction ranges from 29 to 50 Å based on the outer diameter of the CNT strand. Cu slab is assumed to be FCC (100) in the direction of CNT axis. Embedded atom method potential [19] is used for interatomic potential between Cu atoms. Adaptive intermolecular reactive empirical bond order (AIREBO) [20,21] interatomic potential is used for carbon atoms as [22-24]. AIREBO model is a function to calculate the potential energy of covalent bonds, interatomic force, and the long-ranged interaction between atoms. For the interatomic potential between Cu and carbon atoms, only vdW potential occurs and that has been implemented in lammps by the use of Lennard–Jones (LJ) interatomic potential [25,26]. The LJ parameters used for C–Cu interactions are (*σ* = 3.088 Å and *ε* = 0.025 eV), where *σ* is the finite distance and ε is the depth of the potential well.^{1} For the intertube (CNT–CNT) potential, only vdW interaction is considered as in Refs. [27-29]. LJ parameters used for CNT–CNT interaction are (*σ* = 3.4 Å and *ε* = 0.00284 eV).