Demystifying the Chemical Ordering of Multimetallic Nanoparticles.

ABSTRACT: ConspectusMultimetallic nanoparticles (NPs) have highly tunable properties due to the synergy between the different metals and the wide variety of NP structural parameters such as size, shape, composition, and chemical ordering. The major problem with studying multimetallic NPs is that as the number of different metals increases, the number of possible chemical orderings (placements of different metals) for a NP of fixed size explodes. Thus, it becomes infeasible to explore NP energetic differences with highly accurate computational methods, such as density functional theory (DFT), which has a high computational cost and is typically applied to up to a couple of hundred metal atoms. Here, we demonstrate a methodology advancing NP simulations by effectively exploring the vast materials spac

SUBMITTER: Loevlie DJ 

PROVIDER: S-EPMC9910050 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature