Fig. 4: Distribution of the work of cleavage vs. bond density of cleaved surfaces, with kernel density estimations.
From: Computational synthesis of substrates by crystal cleavage
a represents all 4,614 cleavage surfaces, (b) for surfaces with metallic precursors, and (c) for surfaces with precursors exhibiting an electronic bandgap. We use the bandgap reported by Materials Project for the bulk precursors of the surfaces. The dashed lines indicate the mean energy per bond. On average, the metallic precursors exhibit a higher coordination number, and hence bond density for the cleavage plane in conjunction with a lower energy per bond than the more covalent and ionically bonded precursors. This trend is reflected in the average energy of the cleaved bonds for metals being lower at 1.3 eV bond−1 compared to 1.8 eV bond−1 for the cleaved covalent and ionic precursors.
