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A new REBO potential based atomistic structural model for graphene sheets, Nanotechnology (2011)

Amir Shakouri's picture

 

A new atomistic structural model is developed here for graphene sheets based on the stiffnesses from the REBO potential. Using this model, the flexural vibration natural frequencies and buckling loads of rectangular single-layer graphene sheets of different sizes, chiralities and boundary conditions are calculated. The newly developed atomistic structural model is verified by comparing the calculated fundamental natural frequencies for small-sized graphene sheets with those obtained fromab initio density functional theory (DFT) frequency analysis. The vibration and buckling analysis results are also compared with those of an earlier atomistic structural model based on the AMBER potential as well as the equivalent continuum model for graphene sheets. Through this study, it is observed that graphene sheets display very slight anisotropic characteristics in flexural vibration and buckling. Also, it is shown that the atomistic structural model cannot be replaced by a classical equivalent continuum model such as a plate model. Most significantly, we verify that the new atomistic structural model based on the REBO potential predicts more accurate natural frequencies and buckling loads for graphene sheets, which are considerably lower than those predicted by the earlier atomistic structural model based on the AMBER potential.

 


By:  A. Shakouri, Ng T. Y., Lin R. M.

 

Link: http://iopscience.iop.org/0957-4484/22/29/295711

 

 

 

Comments

Dibakar Datta's picture

 Hi Amir,

             Thanks for sharing your work. I am also working on graphene. But I am still a baby in this field. May be I will contact you if I have any doubt while going through your paper. 

 Regards,
Dibakar Datta
Email : dibakar_datta@brown.edu
PhD Student ; Major : Solid Mechanics
Shenoy Research Group
Web: http://www.engin.brown.edu/faculty/shenoy/shenoygroup/
Brown University
Providence , USA

Amir Shakouri's picture

Amir Shakouri
PhD Research Student
Nanyang Technological University
Singapore

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