INITIAL ROLL GUIDED STRUCTURAL TRANSITION OF GRAPHENE
Keyword(s):
Molecular dynamics simulations have been performed to study the initial roll guided structural transition of graphene. The flat graphene is thermodynamic metastable and small disturbance can strike its balance and lead to fold. An initial roll at one end causes the graphene layer to transform into double-fold, multi-fold and scroll spontaneously, depending on the size of the initial roll. This unique phenomenon results from the combined action of the van der Waals interaction and the π–π stacking effect. The potential energy of the final structures decreases with the increase of compact level. This study provides crucial simulation input to help guide to designing the required graphene-based nanostructures.
2002 ◽
Vol 31
(2)
◽
pp. 89-101
◽
2016 ◽
Vol 121
(1)
◽
pp. 141-150
◽
2020 ◽
Vol 45
◽
pp. 146867831990058
2014 ◽
Vol 41
(18)
◽
pp. 1476-1487
◽
2012 ◽
pp. 464-471
2018 ◽
Vol 32
(11)
◽
pp. 1850133
2019 ◽
Vol 1151
◽
pp. 36-42
◽
2004 ◽
Vol 15
(06)
◽
pp. 917-930
◽