Modeling the thermostability of surface functionalisation by oxygen, hydroxyl, and water on nanodiamonds

摘要: Understanding nanodiamond functionalisation is of great importance for biological and medical applications. Here we examine the stabilities oxygen, hydroxyl, water nanodiamonds using self-consistent charge density functional tight-binding simulations. We find that oxygen hydroxyl termination are thermodynamically favourable form strong C–O covalent bonds on surface in an O2 H2 gas reservoir, which confirms previous experiments. Yet, thermodynamic decrease dramatically a vapour reservoir. In contrast, H2O molecules found to be physically adsorbed surface, forced chemical adsorption results decomposition H2O. Moreover, efficiency facet dependent. The prefers {100} facets as opposed alternative favors {111} surfaces reservoir respectively. This selectivity largely dependent upon environmental temperature, morphology nanodiamonds.