Chemical properties of superatomic Li₃O clusters from a density functional theory perspective: formation of chloride and adsorption behavior on graphynes.

ABSTRACT: Superatomic clusters have received a lot of attention due to their ability to mimic the electronic configurations of individual atoms. Despite numerous studies of these clusters, their ability to mimic the chemical properties of individual atoms is still unclear. This also applies for Li₃O/Li₃O⁺ clusters which simulate the Na atom and its ion, but their capabilities to form a salt or be adsorbed on surfaces remain unexplored. In this work, a density functional theory investigation was performed to study the chemical formation and adsorption behavior of the superatomic Li₃O cluster. The results show that Li₃O mimics the chemical properties of the sodium element to form Li₃O chloride and be adsorbed on graphdiyne and γ-graphyn

SUBMITTER: Wang X 

PROVIDER: S-EPMC11022547 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature