Electronic and photophysical properties of an atomically thin bowl-shaped beryllene encapsulated inside the cavity of [6]cycloparaphenylene (Ben@[6]CPP)

Abstract

Exotic metallic nanostructures are being intensely pursued for a myriad of applications, with ultrathin membranes currently at the heart of several investigations. The objective of the present study was to systematically assess the atom-by-atom encapsulation of Be in the molecular nanoring of [6]cycloparaphenylene ([6]CPP). Further, the study aimed to scrutinize the structure, stability, and properties of the encapsulated Be_n@[6]CPP systems. The outcomes clearly revealed that [6]CPP enabled the cooperative confinement of atomically thin bowl-shaped beryllene inside its circular cavity. The confinement of Be in [6]CPP generated topologically anisotropic surfaces with distinct interior and exterior charge distributions. The Be_n@[6]CPP complexes could render a cationic or anionic nature to Be depending on its neighbouring environment. Thus, the systems may offer a promising opportunity for the synergistic co-adsorption of multiple reactants that are involved in multicomponent reactions. Energy decomposition analysis (EDA) elucidated that the bonding between Be and [6]CPP was partially ionic and covalent in character. The progressive encapsulation of Be atoms inside the cavity of [6]CPP led to a red-shift of the excitation wavelength to the visible region. The calculated optical absorption coefficient was higher than 10⁴ L mol⁻¹ cm⁻¹, which shows promise for diverse optoelectronic applications.