Fig. 5
From: Bayesian inference of atomistic structure in functional materials
Verifying BOSS-predicted structures. a Side view of the three lowest energy adsorption configurations M1, M2 and M3 obtained by full structural relaxation from BOSS-predicted minima. Pentagonal facets of C60 are coloured in red for visual distinction and the symmetry axis for molecular rotation is indicated by the black dashed line. Reactive under-coordinated atoms on the surface are shown in blue (Ti5c) and orange (O2c) to highlight molecular registry on the surface. b Top view of the three lowest energy adsorption configurations M1, M2 and M3. The green arrow illustrates the direction of the typical oval feature observed in all three structures, along the bond between two hexagons. The angle ϕ denotes the orientation of the bond with respect to the [010] crystallographic direction. c Underside of the C60 cage directly above the Ti5c surface binding site. Molecular binding is facilitated by the hexagonal facet (green) and the nearby Ch–Ch bond (purple). d Frequency shift response submolecular AFM image of C60 on the (101) surface of TiO2 anatase, with green lines indicating the top facets. (Adapted with permission from Moreno et al.38. Copyright (2015) American Chemical Society)
