A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2022; you can also visit the original URL.
The file type is
Despite the large relevance of bimetallic metal nanoparticles for heterogeneous catalysis, the relation between their shape and elemental composition remains elusive. Here, we investigate this relationship by implementing and applying global optimization methods enhanced with a novel optimal-exchange algorithm. In particular, we determine the lowest energy chemical orderings for PtAu nanoparticles, revealing that the most stable shape changes from highly symmetric structures for pure particlesdoi:10.26434/chemrxiv-2021-26ztp fatcat:fgtvqhbdgrf2jgcziyfl3aq3u4