An Environmentally Sensitive Phase Map of Titania Nanocrystals

The incorporation of more experimentally relevant parameters into theoretical descriptions of nanomaterials is important for our understanding of the stability of nanostructures in different chemical environments. Using a size-, shape-, and temperature-dependent thermodynamic model we have generated the first phase map for anatase and rutile nanocrystals, that includes both the equilibrium shape and the affects of surface chemistry. The calculated phase map indicates that the equilibrium boundary between anatase and rutile nanocrystals is surface charge chemistry dependent, which relates to both their formation and postsynthesis environments.