Super-defects in superatomic crystals

Abstract

Superatoms hold great potential for creating novel crystals, yet the effect of resulting superatomic-based defects on the properties remains unclear. Here, we explore the effects induced by superatom-based defects, including typical vacant, substitutional and co-doped defects in the crystal formed directly from the metal superatom W@Cu12. Surprisingly, crystals with these defects retain the inherent properties of the perfect superatomic crystal in filtering light at approximately 27 eV while simultaneously being able to either reduce or broaden the filtered energy range. Moreover, substitutional and co-doped defects enhance the optical reflectivity and absorption below approximately 20 eV, and vacant defects decrease the specific heat capacity and elastic constants. Given that these defects originate from superatoms, they may be called “super-defects”. It is anticipated that this study of super-defects will not only reveal the potential for further tuning the unique properties of superatomic crystals but also facilitate the development of superatomic-based defect engineering.