Molecular Dynamics Study on Vibrational Properties of Graphene Nanoribbon Resonator

2016 ◽  
Vol 13 (10) ◽  
pp. 7460-7466
Author(s):  
Wenchao Tian ◽  
Wenhua Li
Keyword(s):  
Molecular Dynamics ◽  
Graphene Nanoribbons ◽  
Graphene Nanoribbon ◽  
Width Ratio ◽  
Vibrational Properties ◽  
Resonant Frequencies ◽  
Free Graphene ◽  
Length Width ◽  
Dynamics Simulations ◽  
External Forces

The vibrational properties of nanoelectromechanical system (NMES) resonator based on the defect-free graphene nanoribbon are investigated via classic molecular dynamics simulations. The graphene nanoribbons show ultrahigh fundamental resonant frequencies which can reach 189.6 GHz. The resonant frequencies increase non-monotonically with increasing externally applied force. When the external forces are between 15.912 nN and 44.2 nN, the resonant frequencies of the graphene nanoribbons remain constant at 132.9 GHz. And when the external stress is greater than 44.2 nN, the resonant frequencies show an incremental variation tendency. Temperature has a little influence on resonant frequencies. When the temperature is greater than 75 K, the resonant frequencies of the graphene nanoribbons remain constant at 132.9 GHz. The resonant characteristics of graphene nanoribbons are insensitive to the chirality. The resonant frequencies of the graphene nanoribbon exhibit significant decrease as the length-width ratio increases.

scholarly journals Finding Stable Graphene Conformations from Pull and Release Experiments with Molecular Dynamics

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Ruslan D. Yamaletdinov ◽  
Yuriy V. Pershin
Keyword(s):  
Molecular Dynamics ◽  
Transition Probabilities ◽  
Graphene Nanoribbons ◽  
Single Layer ◽  
Graphene Nanoribbon ◽  
Single Layer Graphene ◽  
Theoretical Studies ◽  
Folded Structures ◽  
Dynamics Simulations ◽  
Favorable Conditions

Abstract 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.

Vibration of Single- and Double-Layered Graphene Sheets

2011 ◽  
Vol 2 (1) ◽  
Author(s):  
Behrouz Arash ◽  
Quan Wang
Keyword(s):  
Molecular Dynamics ◽  
Boundary Conditions ◽  
Molecular Dynamics Simulations ◽  
Nonlocal Parameter ◽  
Small Scale ◽  
Graphene Sheets ◽  
Elastic Model ◽  
Resonant Frequencies ◽  
Nonlocal Continuum Theory ◽  
Dynamics Simulations

Free vibration of single- and double-layered graphene sheets is investigated by employing nonlocal continuum theory and molecular dynamics simulations. Results show that the classical elastic model overestimated the resonant frequencies of the sheets by a percentage as high as 62%. The dependence of small-scale effects, sizes of sheets, boundary conditions, and number of layers on vibrational characteristic of single- and double-layered graphene sheets is studied. The resonant frequencies predicted by the nonlocal elastic plate theory are verified by the molecular dynamics simulations, and the nonlocal parameter is calibrated through the verification process. The simulation results reveal that the calibrated nonlocal parameter depends on boundary conditions and vibrational modes. The nonlocal plate model is found to be indispensable in vibration analysis of grapheme sheets with a length less than 8 nm on their sides.

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.

scholarly journals Transformation of a graphene nanoribbon into a hybrid 1D nanoobject with alternating double chains and polycyclic regions

2021 ◽  
Vol 23 (1) ◽  
pp. 425-441
Author(s):  
Alexander S. Sinitsa ◽  
Irina V. Lebedeva ◽  
Yulia G. Polynskaya ◽  
Dimas G. de Oteyza ◽  
Sergey V. Ratkevich ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electron Irradiation ◽  
Graphene Nanoribbon ◽  
Dynamics Simulations

Molecular dynamics simulations show that a graphene nanoribbon with alternating one- and three-hexagon wide regions can transform into a hybrid 1D nanoobject with alternating double chains and polycyclic regions under electron irradiation in HRTEM.

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.

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