Atomic simulation of the formation and mechanical behavior of carbon nanoscrolls

Abstract

The process of the formation of a carbon nanoscroll (CNS) from a planar monolayer graphene, initiated by a single-walled carbon nanotube (SWCNT), is investigated by using molecular dynamics simulations. The results show that once the radius of the SWCNT is above a critical value, the SWCNT can activate and guide the rolling of the graphene, and finally form a CNS with the SWCNT inside. During the process of forming the CNS, the van der Waals force plays an important role. The influences of nickel atoms on the formation and mechanical behavior of the CNS are also studied. The results show that there is no appreciable difference between the self scrolling of an ideal graphene (without nickel atoms) and that of a graphene with nickel atoms except for the different times required for the scrolling. The simulations also indicate that adding nickel atoms to two opposite edges (paralleling to the SWCNT axis) of the graphene before rolling is an effective strategy to increase the structural stability and critical buckling load of the CNS.

Graphene nanoribbon winding around carbon nanotube

“…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.…”

“…Structure and properties of graphene nanoscrolls (GNS), apart from experimental methods, have been extensively studied with the help of firstprinciples calculations [32][33][34], molecular dynamics [35][36][37][38][39][40][41][42][43][44][45][46] molecular mechanics [47] and using the spiral elastic rod model [35,40,48,49]. Theoretical band structure analysis of zigzag (16,0) graphene nanoscroll has been performed [50,51] in frame of the theoretical model developed by the authors.…”

Scroll configurations of carbon nanoribbons

“…[15][16][17] Mechanical properties of CNS and various scenarios of their self-assembly have been described by means of molecular dynamics method. [18][19][20][21][22][23][24][25][26][27][28][29] Mechanical properties and the lowest vibration frequency of long CNS have been described in the framework of the continuum model of a spiral elastic rod [19,24,30,31], where the bending energy of the rod is compensated by the energy gain from the interaction of adjoining walls.…”

Двумерная Модель Рулонных Упаковок Молекулярных Нанолент

“…Электрические, оптические и механи-ческие свойства рулонов коротких нанолент модели-ровались из первых принципов [13][14][15]. Механические свойства рулонов из более длинных нанолент и раз-личные сценарии их самосборки описаны с использо-ванием метода молекулярной динамики в работах [16][17][18][19][20][21][22][23][24][25][26]. Механические свойства рулонов длинных нанолент были описаны в рамках континуальной модели упругого стержня свернутого в спираль [16,21,27,28], в которой энергия изгиба стержня компенсируется энергетиче-ским выигрышем от взаимодействия соприкасающихся стенок.…”