Sandwich-type Na6B7− and Na8B7+ clusters: charge-transfer complexes, four-fold π/σ aromaticity, and dynamic fluxionality

• Published in: Physical chemistry chemical physics : PCCP Vol. 21; no. 33; pp. 18338 - 18345
• Main Authors: Wang, Ying-Jin, Feng, Lin-Yan, Zhai, Hua-Jin
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 2019
• Subjects: Aromaticity; Boron; Cartesian coordinates; Charge transfer; Chemical bonds; Clusters; CMOS; Electron clouds; Electronegativity; Electrostatics; Interlayers; Ligands; Organic chemistry; Photoelectrons; Twisting

Boron-based clusters possess unusual structural and bonding properties owing to boron's electron-deficiency. We report on the theoretical prediction of two binary B–Na clusters, Na6B7− and Na8B7+, which assume unique sandwich geometries, featuring a perfectly planar B7 wheel and two triangular...