We show that nanoparticles can have very rich ground state chemical order. This is illustrated by determining the chemical ordering of Ag-Au 309-atom Mackay icosahedral nanoparticles. The energy of the nanoparticles is described using a cluster expansion model, and a Mixed Integer Programming (MIP) approach is used to find the exact ground state configurations for all stoichiometries. The chemical ordering varies widely between the different stoichiometries, and display a rich zoo of structures with non-trivial ordering.
@article{arxiv.1712.07427,
title = {Rich Ground State Chemical Ordering in Nanoparticles: Exact Solution of a Model for Ag-Au Clusters},
author = {Peter Mahler Larsen and Karsten Wedel Jacobsen and Jakob Schiøtz},
journal= {arXiv preprint arXiv:1712.07427},
year = {2018}
}
Comments
Revised version. New figure added, discussion expanded, some material moved into supplementary file