Vibrational properties of nanographene

Sandeep Kumar Singh; F.M. Peeters

Nanoscale Systems: Mathematical Modeling, Theory and Applications (2013)

  • Volume: 2, page 10-29
  • ISSN: 2299-3290

Abstract

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The eigenmodes and the vibrational density of states of the ground state configuration of graphene clusters are calculated using atomistic simulations. The modified Brenner potential is used to describe the carbon-carbon interaction and carbon-hydrogen interaction in case of H-passivated edges. For a given configuration of the C-atoms the eigenvectors and eigenfrequencies of the normal modes are obtained after diagonalisation of the dynamical matrix whose elements are the second derivative of the potential energy. The compressional and shear properties are obtained from the divergence and rotation of the velocity field. For symmetric and defective clusters with pentagon arrangement on the edge, the highest frequency modes are shear modes. The specific heat of the clusters is also calculated within the harmonic approximation and the convergence to the result for bulk graphene is investigated.

How to cite

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Sandeep Kumar Singh, and F.M. Peeters. "Vibrational properties of nanographene." Nanoscale Systems: Mathematical Modeling, Theory and Applications 2 (2013): 10-29. <http://eudml.org/doc/266621>.

@article{SandeepKumarSingh2013,
abstract = {The eigenmodes and the vibrational density of states of the ground state configuration of graphene clusters are calculated using atomistic simulations. The modified Brenner potential is used to describe the carbon-carbon interaction and carbon-hydrogen interaction in case of H-passivated edges. For a given configuration of the C-atoms the eigenvectors and eigenfrequencies of the normal modes are obtained after diagonalisation of the dynamical matrix whose elements are the second derivative of the potential energy. The compressional and shear properties are obtained from the divergence and rotation of the velocity field. For symmetric and defective clusters with pentagon arrangement on the edge, the highest frequency modes are shear modes. The specific heat of the clusters is also calculated within the harmonic approximation and the convergence to the result for bulk graphene is investigated.},
author = {Sandeep Kumar Singh, F.M. Peeters},
journal = {Nanoscale Systems: Mathematical Modeling, Theory and Applications},
keywords = {Carbon clusters; nanographene; Molecular dynamics simulation; Normal modes; phonon spectrum; phonon density of states; Specific heat; carbon clusters; molecular dynamics simulation; normal modes; specific heat},
language = {eng},
pages = {10-29},
title = {Vibrational properties of nanographene},
url = {http://eudml.org/doc/266621},
volume = {2},
year = {2013},
}

TY - JOUR
AU - Sandeep Kumar Singh
AU - F.M. Peeters
TI - Vibrational properties of nanographene
JO - Nanoscale Systems: Mathematical Modeling, Theory and Applications
PY - 2013
VL - 2
SP - 10
EP - 29
AB - The eigenmodes and the vibrational density of states of the ground state configuration of graphene clusters are calculated using atomistic simulations. The modified Brenner potential is used to describe the carbon-carbon interaction and carbon-hydrogen interaction in case of H-passivated edges. For a given configuration of the C-atoms the eigenvectors and eigenfrequencies of the normal modes are obtained after diagonalisation of the dynamical matrix whose elements are the second derivative of the potential energy. The compressional and shear properties are obtained from the divergence and rotation of the velocity field. For symmetric and defective clusters with pentagon arrangement on the edge, the highest frequency modes are shear modes. The specific heat of the clusters is also calculated within the harmonic approximation and the convergence to the result for bulk graphene is investigated.
LA - eng
KW - Carbon clusters; nanographene; Molecular dynamics simulation; Normal modes; phonon spectrum; phonon density of states; Specific heat; carbon clusters; molecular dynamics simulation; normal modes; specific heat
UR - http://eudml.org/doc/266621
ER -

References

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