Designing stable binary endohedral fullerene lattices

Miller, Abigail; Halstead, Matthew; Besley, Elena; Stace, Anthony J.

doi:10.1039/d2cp00196a

Authors

Abigail Miller

Matthew Halstead

Professor ELENA BESLEY Elena.Besley@nottingham.ac.uk
Professor of Theoretical Computational Chemistry

Anthony J. Stace

Abstract

Nanoparticle lattices and endohedral fullerenes have both been identified as potential building blocks for future electronic, magnetic and optical devices; here it is proposed that it could be possible to combine those concepts and design stable nanoparticle lattices composed from binary collections of endohedral fullerenes. The inclusion of an atom, for example Ca or F, within a fullerene cage is known to be accompanied by a redistribution of surface charge, whereby the cage can acquire either a negative (Ca) or positive (F) charge. From calculations involving a combination of van der Waals and many-body electrostatic interactions, it is predicted that certain binary combinations, for example a metal (A) and a halogen (B), could result in the formation of stable nanoparticle lattices with the familiar AB and AB2 stoichiometries. Much of the stability is due to Coulomb interactions, however, charge-induced and van der Waals interactions, which always enhance stability, are found to extend the range of charge on a cage over which lattices are stable. Some lattice types are shown to be three or four times more stable than an equivalent neutral C60 structure. An extension of the calculations to the fabrication of structures involving endohedral C84 is also discussed.

Citation

Miller, A., Halstead, M., Besley, E., & Stace, A. J. (2022). Designing stable binary endohedral fullerene lattices. Physical Chemistry Chemical Physics, 24(17), 10044-10052. https://doi.org/10.1039/d2cp00196a

Journal Article Type	Article
Acceptance Date	Mar 29, 2022
Online Publication Date	Apr 7, 2022
Publication Date	Apr 7, 2022
Deposit Date	Apr 25, 2022
Publicly Available Date	Apr 26, 2022
Journal	Physical Chemistry Chemical Physics
Print ISSN	1463-9076
Electronic ISSN	1463-9084
Publisher	Royal Society of Chemistry
Peer Reviewed	Peer Reviewed
Volume	24
Issue	17
Pages	10044-10052
DOI	https://doi.org/10.1039/d2cp00196a
Keywords	Physical and Theoretical Chemistry; General Physics and Astronomy
Public URL	https://nottingham-repository.worktribe.com/output/7767042
Publisher URL	https://pubs.rsc.org/en/content/articlelanding/2022/CP/D2CP00196A