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2013 | 2 | 10-29
Tytuł artykułu

Vibrational properties of nanographene

Treść / Zawartość
Warianty tytułu
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.
Wydawca
Rocznik
Tom
2
Strony
10-29
Opis fizyczny
Daty
otrzymano
2012-11-07
poprawiono
2013-01-02
zaakceptowano
2013-01-17
online
2013-01-25
Twórcy
  • Department of Physics,
    University of Antwerp, Groenenborgerlaan 171,
    B-2020 Antwerpen, Belgium
autor
  • Department of Physics,
    University of Antwerp, Groenenborgerlaan 171,
    B-2020 Antwerpen, Belgium
Bibliografia
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  • J. Zimmermann, P. Pavone, and G. Cuniberti. Vibrational modes and low-temperature thermal properties of graphene and carbon nanotubes: Minimal force-constant model. Phys. Rev. B, 78 (4), 045410 (2008). [Crossref]
Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.doi-10_2478_nsmmt-2013-0002
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