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![[Figure 2]](ui5001fig2mag.jpg)
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Figure 2
Automatic generation of surfaces allows investigation of accurate crystal morphology and reactivity. (a) Equilibrium shape at 0 K of the forsterite crystal built via a Wulff construction from the obtained surface energies. Due to its relatively high surface energy, the (101) surface is not present. (b) Adsorption energies of formaldehyde at the semi-empirical quantum mechanical level following an automatic triangulation-based approach on the most common surfaces of formaldehyde. Distinct adsorptions are depicted as dots inside violin plots, which represent the normalized adsorption distribution within each investigated termination. A chemically relevant adsorption point is highlighted in blue and represented in (c), corresponding to an activated formaldehyde on the (010) forsterite surface. Atom color code: Mg – blue; Si – tan; C – gray; O – red; H – white. |
![[Figure 2]](ui5001fig2.jpg)
 | JOURNAL OF APPLIED CRYSTALLOGRAPHY |
ISSN: 1600-5767
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