Molecular dynamics simulation on the fabrication of graphene nanoscrolls with ferromagnetic nanowire templates

Graphene nanoribbon winding around carbon nanotube

“…4(a) as the function of nanoribbon length L. Numerical solution of the minimization problem (11) for nanoribbon length L < 8:47 nm shows that the most energetically The interaction of graphene nanoribbon with CNT having radius of R 0 ¼ 0:5874 nm (number of cyclic chain nodes N 0 ¼ 30) always leads to the wrapping of the nanoribbon around CNT, so that CNT on flat nanoribbon is not stable in this case. This is consistent with the previous studies on the interaction of graphene nanoribbons with nanofibers, where it has been shown that for sufficiently large nanofiber diameter the self-winding of the nanoribbon around nanofiber takes place [37,[59][60][61][62]. In Fig.…”

“…For instance, CNT on flat nanoribbon can be stable only if the CNT diameter is sufficiently small. This is in line with the results reported earlier for graphene wrapping nanowires, where it has been shown that self-wrapping is only possible if nanowire diameter is sufficiently large [37,[59][60][61][62]. The nanoribbon length is also an important parameter since for sufficiently long nanoribbons only scrolls with a cavity are possible.…”

“…When modeling the folds and scrolls of graphene nanoribbons, until recently full-atomic models were used [35][36][37][38][39][40][41][42][43][44][45][46][55][56][57][58][59][60][61][62]72]. Such models demand considerable computational resources and do not allow to investigate dynamics of relatively long nanoribbons at long time intervals.…”

“…Molecular dynamics method has been used to model selfwinding of graphene nanoribbon around CNT at low temperatures [39,[55][56][57] and unwinding at elevated temperatures [58]. Nanowires with sufficiently large diameter can also initiate graphene nanoribbon self-scrolling and formation of the core/shell composite nanowires [37,[59][60][61][62]. Properties of graphene and GNS subject to various levels of vacancy concentrations have been studied to show that addition of vacancies to graphene can lower or eliminate the potential energy barrier that must be overcome to form a stable GNS [63].…”

Spontaneous formation of MoS2 nanoscrolls from flat monolayers with sulfur vacancies: a molecular dynamics investigation

“…Nanoscroll formation can also be driven by using templates such as carbon nanotubes, 6,7 nanoparticles 8,9 and ferromagnetic nanowires. 10 The scrolling of planar graphene into nanoscrolls is driven by covalent bonds or vdW forces between graphene and templates. Using solvents or polymers to prepare nanoscrolls is another effective strategy.…”