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Computed radial distribution functions, g(r), of perfect single-layer graphene (0%) and of damaged graphene with inserted vacancy concentrations of 6%, 10%, 16%, and 20% at temperatures of (a) 300 K and (b) 1500 K. The various g(r) curves for vacancy concentrations of 0%, 6%, 10%, and 16% are displaced along the vertical axis for clarity. The arrows indicate the peak positions that correspond to the first three coordination shells of perfect single-layer graphene.
Dependence of the planar order parameter Φ of the relaxed defective graphene sheets on the concentration, C, of the vacancies inserted into the graphene lattice at temperatures of 300, 900, 1500, and 1900 K. The shaded region gives the range of C that marks the onset of the amorphization transition, corresponding to Φ = 1/2, over the examined temperature range. The arrow indicates the change in Φ with increasing temperature, T.
Structure and morphology of selected relaxed vacancy-induced graphene sheets for inserted vacancy concentrations of (a) 6%, (b) 10%, (c) 16%, and (d) 20%. 3D views of the relaxed configurations are shown together with distributions on the graphene sheets of atomic displacements, , with respect to the average location of the graphene plane (xy-plane), . The corresponding computed RMS roughness values are (a) 1.84 Å, (b) 1.51 Å, (c) 2.37 Å, and (d) 1.55 Å. For interpretation of the references to color in the normal displacement contour maps, the reader is referred to the online version of this article.
Computed electronic DOS of perfect single-layer graphene (0%) and of damaged graphene with inserted vacancy concentrations of 6%, 10%, 16%, and 20%. The arrows indicate the changes in the DOS with increasing vacancy concentration, C.
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