Anisotropic adsorption and distribution of immobilized carboxyl on nanodiamond

Stable and predictable functionalization of nanodiamond with carboxyl is an important first step in loading these materials with therapeutic agents, and the conjugation with proteins, cytochrome, antigen, and DNA. By creating a map of the adsorption strength of COOH, OH, O and H with atomic level resolution across the entire surface of an experimentally realistic nanodiamond, we have shown how the distribution is highly anisotropic, and depends on surface reconstructions, facet orientation, and ultimately the shape. This provides useful insights into how the structure of nanodiamond impacts the formation of COOH surface monolayers, and suggests that efforts to separate nanodiamonds by shape would be highly beneficial in the development of drug delivery vehicles targeted to specific treatment regimes.