Molecular-Dynamics Simulations of Sawtooth-Like Graphene Nanoribbons Under Strain

2012 ◽  
Vol 4 (5) ◽  
pp. 459-467 ◽  
Author(s):  
Burak Özdamar ◽  
Şakir Erkoç
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Graphene Nanoribbons ◽  
Dynamics Simulations

Self-Assembly of Graphene Nanoribbons with Unsaturated Edges

2012 ◽  
Vol 1407 ◽  
Author(s):  
Andrew L. J. Pang ◽  
Viacheslav Sorkin ◽  
Yong-Wei Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Bond Order ◽  
Graphene Nanoribbons ◽  
The Self ◽  
Graphene Nanoscrolls ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Stable Structures

ABSTRACTWe studied the self-assembly mechanisms of Graphene Nanoribbon (GNR) with unsaturated edges and demonstrated the ability of GNR to self-assemble into novel stable structures. We proposed three mechanisms which dictate the self-assembly evolution of GNR with unsaturated edges. Using the Adaptive Intermolecular Reactive Empirical Bond-Order (AIREBO) potential, we performed molecular dynamics simulations on initially-planar GNRs with unsaturated edges. The simulation results showed that the self-assembly mechanisms and final conformations of the GNRs correlate well with the proposed GNR self-assembly mechanisms. Furthermore, the simulations also showed the ability of a narrow GNR to self-assemble into various nanostructures, such as tapered graphene nano-rings and graphene nanoscrolls with an embedded nanotube.

On the Unzipping Mechanisms of Carbon Nanotubes: Insights from Reactive Molecular Dynamics Simulations

2012 ◽  
Vol 1451 ◽  
pp. 3-8
Author(s):  
Ricardo P. dos Santos ◽  
Pedro A. Autreto ◽  
Eric Perim ◽  
Gustavo Brunetto ◽  
Douglas S. Galvao
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Graphene Nanoribbons ◽  
Scale Production ◽  
Reactive Molecular Dynamics ◽  
Large Scale Production ◽  
Reactive Force Fields ◽  
Dynamics Simulations

ABSTRACTUnzipping carbon nanotubes (CNTs) is considered one of the most promising approaches for the controlled and large-scale production of graphene nanoribbons (GNR). These structures are considered of great importance for the development of nanoelectronics because of its dimensions and intrinsic nonzero band gap value. Despite many years of investigations some details on the dynamics of the CNT fracture/unzipping processes remain unclear. In this work we have investigated some of these process through molecular dynamics simulations using reactive force fields (ReaxFF), as implemented in the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. We considered multi-walled CNTs of different dimensions and chiralities and under induced mechanical stretching. Our preliminary results show that the unzipping mechanisms are highly dependent on CNT chirality. Well-defined and distinct fracture patterns were observed for the different chiralities. Armchair CNTs favor the creation of GNRs with well-defined armchair edges, while zigzag and chiral ones produce GNRs with less defined and defective edges.

Exotic carbon nanostructures obtained through controllable defect engineering

RSC Advances ◽  
2015 ◽  
Vol 5 (50) ◽  
pp. 39930-39937 ◽  
Author(s):  
A. P. Sgouros ◽  
G. Kalosakas ◽  
M. M. Sigalas ◽  
K. Papagelis
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Carbon Nanostructures ◽  
Graphene Nanoribbons ◽  
Defect Engineering ◽  
Defect Distribution ◽  
On Demand ◽  
3D Nanostructures ◽  
Dynamics Simulations ◽  
Controllable Size

Molecular dynamics simulations demonstrate that graphene nanoribbons with a spatially designed defect distribution can spontaneously form a large variety of stable 3D nanostructures, of controllable size and shape, on demand.

scholarly journals The effects of Stone–Wales defects on the thermal properties of bilayer armchair graphene nanoribbons

RSC Advances ◽  
2020 ◽  
Vol 10 (33) ◽  
pp. 19254-19257
Author(s):  
Xingli Zhang ◽  
Jinglan Zhang ◽  
Ming Yang
Keyword(s):  
Molecular Dynamics ◽  
Thermal Properties ◽  
Molecular Dynamics Simulations ◽  
Graphene Nanoribbons ◽  
Bilayer Graphene ◽  
Nonequilibrium Molecular Dynamics ◽  
Armchair Graphene Nanoribbons ◽  
Dynamics Simulations ◽  
Armchair Graphene

We investigate the influence of Stone–Wales (S–W) defects on the thermal properties of bilayer graphene nanoribbons (BGNRs) with armchair edges by nonequilibrium molecular dynamics simulations (NEMD).

Local strain effect on the thermal transport of graphene nanoribbons: a molecular dynamics investigation

2015 ◽  
Vol 17 (18) ◽  
pp. 12031-12040 ◽  
Author(s):  
Lanqing Xu ◽  
Xiaoman Zhang ◽  
Yongping Zheng
Keyword(s):  
Heat Transfer ◽  
Molecular Dynamics ◽  
Quantum Dot ◽  
Molecular Dynamics Simulations ◽  
Basal Plane ◽  
Graphene Nanoribbons ◽  
Local Strain ◽  
Strain Effect ◽  
Nano Indentation ◽  
Dynamics Simulations

Local strain created by nano-indentation or molecular adsorption can lead to a spatially confined quantum dot on the graphene sheet. How can the tip–surface interaction affect the heat transfer across the graphene basal plane? In this work molecular dynamics simulations are carried out to investigate this issue.

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