2017/12/31 by Peter Mahler Larsen, Karsten W. Jacobsen, Karsten Wedel Jacobsen +1 · 1 citation
Chemistry · Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Atom (system on chip) #Atomic physics #Chemical physics #Chemistry #Cluster (spacecraft) #Computer science #Crystallography #Ground state #Icosahedral symmetry #Materials science #Nanocluster Synthesis and Applications #Nanoparticle #Nanotechnology #Physical chemistry #Physics #Statistical physics #Stoichiometry #cond-mat.mtrl-sci #nanoparticles nucleation surface interactions
paper · pdf · doi:10.1103/physrevlett.120.256101
published as Phys. Rev. Lett. 120, 256101 (2018) · Revised version. New figure added, discussion expanded, some material moved into supplementary file
arxiv created 2018/06/13 · openalex publication_date 2018/06/18 · arxiv updated 2018/06/20 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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 approach is used to find the exact ground-state configurations for all stoichiometries. The chemical ordering varies widely between the different stoichiometries and displays a rich zoo of structures with nontrivial ordering.