Ontology highlight
ABSTRACT:
SUBMITTER: Meloni G
PROVIDER: S-EPMC8317170 | biostudies-literature | 2021
REPOSITORIES: biostudies-literature
Meloni Giovanni G Giustini Andrea A Park Heejune H
Frontiers in chemistry 20210714
With the aim of finding a suitable synthesizable superalkali species, using the B3LYP/6-31G* density functional level of theory we provide results for the interaction between the buckminsterfullerene C<sub>60</sub> and the superalkali Li<sub>3</sub>F<sub>2</sub>. We show that this endofullerene is stable and provides a closed environment in which the superalkali can exist and interact with CO<sub>2</sub>. It is worthwhile to mention that the optimized Li<sub>3</sub>F<sub>2</sub> structure inside ...[more]