Atomistic Structures, Stabilities, Electronic Properties, and Chemical Bonding of Boron–Aluminum Mixed Clusters B3Al0/−/+n (n = 2–6)

Wen, Limei; Zhou, Dan; Yang, Li‐Ming; Li, Guoliang; Ganz, Eric

doi:10.1007/s10876-020-01884-7

Cited by 4 publications

(1 citation statement)

References 22 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This cluster has an Al 4 square facing a B 3 triangle. Although this system was recently reported by Wen et al [ 23 ], they overlooked its fluxional properties. Moreover, upon further exploration of the nature of the bonding and aromaticity, we find that this system has all the characteristics to define it as a true and fully three-dimensional aromatic system.…”

Section: Introductionmentioning

confidence: 95%

B3Al4+: A Three-Dimensional Molecular Reuleaux Triangle

et al. 2022

View full text Add to dashboard Cite

We systematically explore the potential energy surface of the B3Al4+ combination of atoms. The putative global minimum corresponds to a structure formed by an Al4 square facing a B3 triangle. Interestingly, the dynamical behavior can be described as a Reuleaux molecular triangle since it involves the rotation of the B3 triangle at the top of the Al4 square. The molecular dynamics simulations, corroborating with the very small rotational barriers of the B3 triangle, show its nearly free rotation on the Al4 ring, confirming the fluxional character of the cluster. Moreover, while the chemical bonding analysis suggests that the multicenter interaction between the two fragments determines its fluxionality, the magnetic response analysis reveals this cluster as a true and fully three-dimensional aromatic system.

show abstract

Section: Introductionmentioning

confidence: 95%