Ab initio insights into the interaction mechanisms between boron, nitrogen and oxygen doped diamond surfaces and water molecules

Diamond and diamond-like carbon coatings are used in many applications ranging from biomedicine to tribology. A wide range of dopants have been tested modify the hydrophilicity these surfaces, since this is central their biocompatibility tribological performance aqueous environments. Despite large number experimental investigations, an atomistic understanding effects different on film still lacking. In study, we employ ab initio calculations elucidate B, N, O several mechanisms that could interactions with water molecules thus hydrophilicity. These include adsorption intact minimum energy pathways for dissociation, subsequent hydrogenated hydroxylated surfaces molecules. We find all considered enhance hydrophilicity, but they do so through means. Most notably, B can spontaneously chemisorb increase its H-bond networks.