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Lattice dynamics and disorder-induced contraction in functionalized graphene
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10.1063/1.4793790
/content/aip/journal/jap/113/8/10.1063/1.4793790
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/8/10.1063/1.4793790

Figures

Image of FIG. 1.
FIG. 1.

The unit cells of (a) G and (b)–(e) HG, FG, and ClG in the chair conformation. (e) The supercell (top and side views) for D-HG. More details of the 50 D-HG structures considered in this work are described in the supplementary information. 53

Image of FIG. 2.
FIG. 2.

Phonon dispersions and PhDOS of (a) HG, (b) FG, and (c) ClG. The phonon branches are sorted according to the continuity of their eigenvectors.

Image of FIG. 3.
FIG. 3.

Grüneissen constants (γ) of the phonons in (a) HG, (b) FG, and (c) ClG.

Image of FIG. 4.
FIG. 4.

The temperature dependence of the vibrational (a) free energy (F), (b) internal energy (U), (c) entropy (S), and (d) heat capacity (C) for G, HG, FG, and ClG.

Image of FIG. 5.
FIG. 5.

The temperature dependence of the (a) lattice constants (a) and (b) thermal-expansion constants (α) for G, HG, FG, and ClG. The reference lattice constants (a 0) are the DFT results.

Image of FIG. 6.
FIG. 6.

The temperature dependence of the quasiharmonic and quasistatic bulk moduli (B(T) and B0(T)) for (a) G, (b) HG, (c) FG, and (d) ClG.

Image of FIG. 7.
FIG. 7.

(a) The stress-tensor components of the 50 D-HGs, and (b) the variation of these components with lattice constant for the 33th and 44th D-HGs (the two lowest-energy structures).

Tables

Generic image for table
Table I.

The lattice constant (a 0), lengths of the X–C ( ) (X = H, F, or Cl) and C–C bonds ( ), and the magnitude of the and angles in G, HG, FG, and ClG obtained in this work. The distance and angle are in Å and degree, respectively.

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/content/aip/journal/jap/113/8/10.1063/1.4793790
2013-02-28
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Lattice dynamics and disorder-induced contraction in functionalized graphene
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/8/10.1063/1.4793790
10.1063/1.4793790
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