Mixed Layered Growth of Fullerene C60Self-Assembly on an Oxygen-Passivated Fe(001)-p(1 × 1)O Surface

The conventional layered-growth modes of atom/small molecule self-assembly on solid surfaces are usually obtained from the “mean field approximation” description of adsorbate–substrate interactions, which neglected the differences in kinetic parameters between different adsorption configurations. Here, through a multiscale computational method, we showed a novel mixed layered self-assembly growth of C60molecules on an oxygen-passivated Fe(001)-p(1 × 1)O substrate through considering differences in kinetic parameters between adsorption configurations in detail. The simulated mixed growth is consistent with the experimental observation (Picone, et al. Appl. Mater. Interfaces2016, 8, 26418) in which regions of large C60islands that have been nucleated coexist with areas of well-separated C60molecules. With a simple general model, the mixed layered-growth mode can be applied for other large molecules’ self-assembly, provided that the multidegrees of freedom in adsorption configurations give distinct growth parameters and the molecule is weakly chemisorbed on the substrate. Our study demonstrates the existence of a novel layered-growth mode, the mixed layered-growth mode, in addition to the conventional layered-growth modes.