Can the Fluxionality in Borospherene Influence the Confinement-Induced Bonding between Two Noble Gas Atoms?

ABSTRACT: A density functional theory study is performed to determine the stability and bonding in the neon dimer inside the B₃₀N₃₀ fullerene cage, the fluxional B₄₀ cage, and within non-fluxional cages such as B₁₂N₁₂ and C₆₀. The nature of bonding in the Ne₂ encapsulated B₄₀ is compared with the that in other cages in an attempt to determine whether any possible alterations are brought about by the dynamical nature of the host cage apart from the associated confinement effects. The bonding analysis includes the natural bond order (NBO), Bader's Atoms-in-Molecules electron density analysis (AIM), and energy decomposition analysis (EDA), revealing the non-covalent nature of the interactions between the Ne atoms an

SUBMITTER: Pal R 

PROVIDER: S-EPMC9787885 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature