Force-Isosurface Simulations Probe the Limits of High-Resolution AFM on Three-Dimensional Molecules
High-resolution atomic force microscopy has transformed molecular imaging by revealing intramolecular structure directly in real space. A major remaining challenge is to extend this capability from largely planar molecules to non-planar molecular systems, where the most important structural information may be distributed across different heights above the surface. Here we use probe-particle-model simulations to predict the constant-force contours expected above molecules with increasing structural complexity. By extracting force isosurfaces from simulated three-dimensional force fields, we compare the molecular information retained in constant-height and constant-force images. For tilted benzene and pyrrole, constant-force images preserve the molecular framework across a range of adsorption angles and allow the molecular orientation to be recovered quantitatively. For larger non-planar and three-dimensional systems, simulations identify characteristic force-isosurface contrast associated with adsorption geometry, lower-lying molecular structure and curved molecular surfaces. These results provide target contrasts for force isosurfaces that could be extracted from three-dimensional force-mapping experiments, evaluating the molecular information retained by ideal force-isosurface imaging across progressively non-planar systems.