Robustness of the chiral-icosahedral golden shell I-Au60 in multi-shell structures

Abstract

Motivated by the recent theoretical discovery [Nat. Comm. 9, 3352 (2018)] of a surprisingly contracted sixty-atom hollow shell of chiral-icosahedral symmetry (I-Au 60 ) of remarkable rigidity and electronegativity, we have explored, via first-principles DFT calculations, its physico-chemical interactions with internal and external shells, enabling conclusions regarding its robustness as well as identifying composite forms in which an identifiable I-Au 60 may be realized as a product of natural or laboratory processes. The I-Au 60 dimensions and rigidity suggest a templating approach; e.g., an I h -C 60 fullerene fits nicely within its interior, as a nested cage. In this work, we have focused on its susceptibility, i.e. the extent to which the unique structural and electronic properties of I-Au 60 are modified by incorporation into selected multi-shell structures. Our results confirm that the I-Au 60 shell is robustly maintained and protected in various bilayer structures: I h -C