Designing stable binary endohedral fullerene lattices. Issue 17 (13th April 2022)

• Record Type: Journal Article
• Authors: Miller, Abigail; Halstead, Matthew; Besley, Elena; Stace, Anthony J
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 17(2022)
• Page Start: 10044
• Page End: 10052
• Publication Date: 2022-04-13
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp00196a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Nanoparticle lattices and endohedral fullerenes have been identified as building blocks for electronic and optical devices; it is proposed that by combining those concepts stable nanoparticle lattices could be fabricated from endohedral fullerenes. 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.