Interplay between shape and composition in bimetallic nanoparticles revealed by an efficient optimal-exchange optimization algorithm

23 December 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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 particles to distorted and less symmetric shapes for intermediate compositions. The presented method leverages the local atomic contributions to an empirical surrogate energy expression to identify optimal atom exchanges. This also allows us to pinpoint the origin of the stability of distorted shapes, revealing a favorable energy trade-off when over-coordinating Pt and under-coordinating Au upon distorting the particle shape.


global optimization


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.