Graphene and carbon nanotubes

The values of binding energies of carbon nanostructures with the nonconventional geometry of framework calculated using the density functional theory can substantially differ from each other depending on the chosen DFT-functional.

Effect of DFT-functional on the energy and electronic characteristics of carbon compounds with the unconventional geometry of the framework

The values of binding energies of carbon nanostructures with the nonconventional geometry of framework calculated using the density functional theory can substantially differ from each other depending on the chosen DFT-functional.
N. Novikov, M. Maslov, K. Katin, V. Prudkovskiy
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Year: 2017 Volume: 7     Issue: 4 Pages: 433-436

In this paper, we study some low-dimensional bushes of nonlinear normal modes in graphene using ab initio calculations based on the density functional theory. The amplitude-frequency dependencies of one-dimensional bushes are found. The excitation transfer between nonlinear vibrational modes of different symmetry that belong to the same bush is investigated.

Large-amplitude in-plane atomic vibrations in strained graphene monolayer: bushes of nonlinear normal modes

In this paper, we study some low-dimensional bushes of nonlinear normal modes in graphene using ab initio calculations based on the density functional theory. The amplitude-frequency dependencies of one-dimensional bushes are found. The excitation transfer between nonlinear vibrational modes of different symmetry that belong to the same bush is investigated.
G. Chechin, D. Ryabov, S. Shcherbinin
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Year: 2017 Volume: 7     Issue: 4 Pages: 367-372