General theory for packing icosahedral shells into multi-component aggregates

Nicolò Canestrari, Diana Nelli () and Riccardo Ferrando ()
Additional contact information
Nicolò Canestrari: Università di Genova
Diana Nelli: Università di Genova
Riccardo Ferrando: Università di Genova

Nature Communications, 2025, vol. 16, issue 1, 1-12

Abstract: Abstract Multi-component aggregates are being intensively researched in various fields because of their highly tunable properties and wide applications. Due to the complex configurational space of these systems, research would greatly benefit from a general theoretical framework for the prediction of stable structures, which, however, is largely incomplete at present. Here we propose a general theory for the construction of multi-component icosahedral structures by assembling concentric shells of different chiral and achiral types, consisting of particles of different sizes. By mapping shell sequences into paths in the hexagonal lattice, we establish simple and general rules for designing a wide variety of magic icosahedral structures, and we evaluate the optimal size-mismatch between particles in the different shells. The predictions of our design strategy are confirmed by molecular dynamics simulations and density functional theory calculations for several multi-component atomic clusters and nanoparticles.

Date: 2025
References: View references in EconPapers View complete reference list from CitEc
Citations:

Downloads: (external link)
https://www.nature.com/articles/s41467-025-56952-1 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-56952-1

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/s41467-025-56952-1

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().