Estabilidade de bobinas de nanotubo de carbono de paredes simples, duplas e triplas

Abstract

One of the goals of nanoscience and nanotechnology is the development of nano-scale electronic components that have a performance equal to, or higher than, macroscopic components. Based on this perspective, this work has the objective of studying the stability of multi-walled carbon nanotube coils that, in theory, could be used as nano-scale inductors. In our simulations we used the molecular dynamics method, employing the CHARMM (Chemistry at Harvard Macromolecular Mechanics) force field as implemented in the LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) software package. It is known from the literature that the energy of a coiled single-walled carbon nanotube is smaller than that of a straight single-walled carbon nanotube. From the our results of the simulations, we found that this is also true for multi-walled carbon nano- tubes, indicating that the coiled configuration is stable. In order to verify if spontaneous self-coiling would occur, we simulated a coiled carbon nanotube with an initially small overlap length. We did not observe spontaneous self-coiling, due to the presence of friction between adjacent segments. We also determined the minimum length that makes the formation of the first turn energetically viable, by changing the nanotube length while ke- eping its diameter and number of walls constant. Our simulations show that multi-walled carbon nanotube coils are stable.