Trends in the electronic and geometric structures of doped two-dimensional quasi-hexagonal C60

Abstract

Density functional theory calculations are used to assess the effect of dopant removal within the experimental quasi-hexagonal Mg₄C₆₀ material [Meirzadeh et al., Nature, 2023, 613, 71–76]. A number of geometries at each dopant ratio are considered, with each dopant ratio displaying a wide range of possible electronic structures. As such, the electronic properties are found to depend primarily on geometric factors, rather than on dopant ratios. We find that the interplay of inter-layer distance and average Mg–Mg distance can be used to explain electronic structures at each dopant ratio.