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.

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.

Position Sensitivity Study in Molecular Dynamics Simulations of Self-Organized Development of 3D Nanostructures

2017 ◽  
Vol 885 ◽  
pp. 216-221
Author(s):  
Dávid Fülep ◽  
Ibolya Zsoldos ◽  
István László
Keyword(s):  
Molecular Dynamics ◽  
Graphene Nanoribbons ◽  
Md Simulations ◽  
Sensitivity Study ◽  
Basic Difference ◽  
Self Organized ◽  
3D Nanostructures ◽  
Position Sensitivity ◽  
Dynamics Simulations ◽  
Zigzag Type

The sensitivity of defect free fusion of straight carbon nanotubes from graphene nanoribbons to the position of the nanoribbon edge positions has been investigated. A basic difference between the behavior of armchair and zigzag type nanoribbons was observed. When placing armchair type graphene nanoribbons above each other identical, fitting positions are obtained automatically. Zigzag type graphene nanoribbons, however, must not be placed above each other in identical positions. From the viewpoint of defect-free fusion, according to the MD simulations symmetric on nearly symmetric positions of the ribbon edges are favorable.

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).

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