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Stacking of polycyclic aromatic hydrocarbons as prototype for graphene multilayers, studied using density functional theory augmented with a dispersion term
Journal of Chemical Physics (2009)
  • C. Feng, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR, P. R. China
  • C. S. Lin, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR, P. R. China
  • W. Fan, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences & Graduate School of Chinese Academy of Sciences, Beijing, P. R. China
  • R. Q. Zhang, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR, P. R. China
  • M.A. Van Hove, Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR, P. R. China
Abstract
The interlayer π-π interaction between finite-size models of graphene sheets was investigated by
using a density functional theory method, augmented with an empirical R−6 term for the description
of long-range dispersive interaction; these were calibrated by studying the π-π interaction between
various benzene dimer configurations and comparing the results with previous calculations. For
stacked bilayers dimers and multilayers of polyaromatic hydrocarbons, which serve as molecular
models of graphene sheets, we found that binding energies and energy gaps are strongly dependent
on their sizes, while the stacking order and the number of stacked layers have a minor influence. The
remarkably broad variation of the energy gap, ranging from 1.0 to 2.5 eV, due mainly to variation
of the model size, suggests the potential of broadband luminescence in the visible range for
carbon-based nanomaterials that have π-π interacting.
Disciplines
Publication Date
2009
DOI
10.1063/1.3251785
Publisher Statement
Publisher version is archived on this website.
Citation Information
C. Feng, C. S. Lin, W. Fan, R. Q. Zhang, et al.. "Stacking of polycyclic aromatic hydrocarbons as prototype for graphene multilayers, studied using density functional theory augmented with a dispersion term" Journal of Chemical Physics Vol. 131 Iss. 19 (2009) ISSN: 10897690
Available at: http://works.bepress.com/mavanhove/89/