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- Title
Coaxial Triple-Layered versus Helical Be<sub>6</sub>B<sub>11</sub><sup>−</sup> Clusters: Dual Structural Fluxionality and Multifold Aromaticity.
- Authors
Guo, Jin ‐ Chang; Feng, Lin ‐ Yan; Wang, Ying ‐ Jin; Jalife, Said; Vásquez ‐ Espinal, Alejandro; Cabellos, José Luis; Pan, Sudip; Merino, Gabriel; Zhai, Hua ‐ Jin
- Abstract
Two low-lying structures are unveiled for the Be6B11− nanocluster system that are virtually isoenergetic. The first, triple-layered cluster has a peripheral B11 ring as central layer, being sandwiched by two Be3 rings in a coaxial fashion, albeit with no discernible interlayer Be−Be bonding. The B11 ring revolves like a flexible chain even at room temperature, gliding freely around the Be6 prism. At elevated temperatures (1000 K), the Be6 core itself also rotates; that is, two Be3 rings undergo relative rotation or twisting with respect to each other. Bonding analyses suggest four-fold (π and σ) aromaticity, offering a dilute and fluxional electron cloud that lubricates the dynamics. The second, helix-type cluster contains a B11 helical skeleton encompassing a distorted Be6 prism. It is chiral and is the first nanosystem with a boron helix. Molecular dynamics also shows that at high temperature the helix cluster readily converts into the triple-layered one.
- Subjects
ELECTRON emission; PARTICLE beam instabilities; PARTICLE accelerators; ENANTIOSELECTIVE catalysis; MOLECULAR dynamics
- Publication
Angewandte Chemie, 2017, Vol 129, Issue 34, p10308
- ISSN
0044-8249
- Publication type
Article
- DOI
10.1002/ange.201703979