The behavior of the aluminum trimer when combining with different superatom clusters.

ABSTRACT: The interaction between the aluminum trimer and representative (super)halogens X (X = F, LiF₂, BeF₃, BF₄) and (super)alkalis M (M = Li, FLi₂, OLi₃, NLi₄) has been theoretically investigated at the MP2/6-311+(3df) level. Various geometrical structures were obtained for the resulting Al₃-X and Al₃-M superatom compounds, respectively. Natural bond orbital analysis reveals that the Al₃ moiety exists in a cationic state in Al₃-X while in an anionic state in Al₃-M compounds. And the charge transfer between Al₃ and (super)atoms is found to be enhanced in either polar or nonpolar solvent. The studied superatom compounds feature large bond energies, binding energies, and HOMO-LUMO gaps, which not only reflect their stability but indicate strong interactions between Al₃ and (super)atoms. Although the solvent effect is not significant for the stability of Al₃-X, the Al₃-superalkali compounds can be better stabilized in the presence of solvent molecules. In addition, these superatom compounds exhibit aromaticity both in the gas phase and in solution.

SUBMITTER: Yang H 

PROVIDER: S-EPMC9078306 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature