Vibrational properties of nanographene

• Autorzy: Sandeep Kumar Singh , F.M. Peeters
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

Carbon clusters; nanographene; Molecular dynamics simulation; Normal modes; phonon spectrum; phonon density of states; Specific heat

• Wydawca: De Gruyter Open
• Czasopismo: Nanoscale Systems: Mathematical Modeling, Theory and Applications
• Rocznik: 2013
• Tom: 2
• Strony: 10-29

Daty

otrzymano

2012-11-07

poprawiono

2013-01-02

zaakceptowano

2013-01-17

online

2013-01-25

Twórcy

autor

Sandeep Kumar Singh

• Department of Physics,
  University of Antwerp, Groenenborgerlaan 171,
  B-2020 Antwerpen, Belgium,

autor

F.M. Peeters

• Department of Physics,
  University of Antwerp, Groenenborgerlaan 171,
  B-2020 Antwerpen, Belgium

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Identyfikatory

DOI

10.2478/nsmmt-2013-0002