A recent experimental study showed that an induced folded flap of graphene can spontaneously drive itself its tearing and peeling off a substrate, thus producing long, micrometer sized, regular trapezoidal-shaped folded graphene nanoribbons. As long as the size of the graphene flaps is above a threshold value, the "tug of war" between the forces of adhesion of graphene-graphene and graphene-substrate, flexural strain of folded region and carbon-carbon (C-C) covalent bonds favor the self-tearing and self-peeling off process. As the detailed information regarding the atomic scale mechanism involved in the process remains not fully understood, we carried out atomistic reactive molecular dynamics simulations to address some features of the process. We show that large thermal fluctuations can prevent the process by increasing the probability of chemical reactions between carbon dangling bonds of adjacent graphene layers. The effects of the strength of attraction between graphene and the substrate on the ribbon growth velocities at the early stages of the phenomenon were also investigated.Structures with initial armchair crack-edges were observed to form more uniform cuts than those 2 having initial zigzag ones. Our results are of importance to help set up new experiments on this phenomenon, especially with samples with nanoscale sized cuts.Recently, we have presented some results of molecular dynamics (MD) simulations of self-driven graphene tearing and peeling off the substrate [9], where the dynamics of folded graphene nanoribbons of different widths and two types of chiral cut edges were observed. We have obtained an estimate of the minimum width, w, of the folded graphene nanoribbon to initiate the nanoribbon growth as w ~ 80 nm, and we have estimated the values of the initial velocity of the ribbon front, at least at the onset of growth, from 1 to 5 m/s. These results are consistent with the experimental ones regarding the effects of decreasing width on crack propagation features. We have also observed not only positive but also negative effects of thermal fluctuations on the process: they, at the same time, can help promote the crack propagation by triggering the C-C bond breaking, as well as to prevent it by promoting some C-C re-bonding between the edges of the graphene layers. In this work we present an expanded and detailed investigation of the process. We investigated the local structure of the crack-edges of the systems, some properties of the nanoribbon growth process at different adhesion strengths 8 where ε, σ and rc are the strength (in eV), the size of the particles as they interact with the wall, and the cutoff distance, respectively. σ and rc are fixed in 3.5 Å and 12 Å, respectively, while ε will be varied from 0.0005 to 0.01 eV, which correspond to adhesion strengths from 0.003 to 0.058 J/m 2 .
The force field and MD simulation protocolsThe force field used here is the AIREBO potential [27,28], that is available in LAMMPS computational package [29] 2 . AIREBO is a well-known reactive force field u...