TY - JOUR

T1 - Finding Stable Graphene Conformations from Pull and Release Experiments with Molecular Dynamics

AU - Yamaletdinov, Ruslan D.

AU - Pershin, Yuriy V.

PY - 2017/2/14

Y1 - 2017/2/14

N2 - Here, we demonstrate that stable conformations of graphene nanoribbons can be identified using pull and release experiments, when the stretching force applied to a single-layer graphene nanoribbon is suddenly removed. As it is follows from our numerical experiments performed by means of molecular dynamics simulations, in such experiments, favorable conditions for the creation of folded structures exist. Importantly, at finite temperatures, the process of folding is probabilistic. We have calculated the transition probabilities to folded conformations for a graphene nanoribbon of a selected size. Moreover, the ground state conformation has been identified and it is shown that its type is dependent on the nanoribbon length. We anticipate that the suggested pull and release approach to graphene folding may find applications in the theoretical studies and fabrication of emergent materials and their structures.

AB - Here, we demonstrate that stable conformations of graphene nanoribbons can be identified using pull and release experiments, when the stretching force applied to a single-layer graphene nanoribbon is suddenly removed. As it is follows from our numerical experiments performed by means of molecular dynamics simulations, in such experiments, favorable conditions for the creation of folded structures exist. Importantly, at finite temperatures, the process of folding is probabilistic. We have calculated the transition probabilities to folded conformations for a graphene nanoribbon of a selected size. Moreover, the ground state conformation has been identified and it is shown that its type is dependent on the nanoribbon length. We anticipate that the suggested pull and release approach to graphene folding may find applications in the theoretical studies and fabrication of emergent materials and their structures.

KW - CARBON-NANOTUBE

KW - EMPIRICAL FORCE-FIELD

KW - MECHANICAL-PROPERTIES

KW - NANORIBBONS

KW - NUCLEIC-ACIDS

KW - SHEETS

KW - SIMULATIONS

KW - THERMAL-CONDUCTIVITY

KW - TRANSISTORS

KW - TRANSPORT

UR - http://www.scopus.com/inward/record.url?scp=85012934291&partnerID=8YFLogxK

U2 - 10.1038/srep42356

DO - 10.1038/srep42356

M3 - Article

C2 - 28195156

AN - SCOPUS:85012934291

VL - 7

SP - 42356

JO - Scientific Reports

JF - Scientific Reports

SN - 2045-2322

M1 - 42356

ER -