Electronic and photophysical properties of an atomically thin bowl-shaped beryllene encapsulated inside the cavity of
Akanksha Ashok Sangolkar1, Rama Krishna Kadiyam1, Mohmmad Faizan1
1Laboratory of Advanced Computation and Theory for Materials and Chemistry, Department of Chemistry, National Institute of Technology Warangal (NITW), Warangal, Telangana-506004, India. ravinder_pawar@nitw.ac.in.
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@[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@[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.
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