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- Title
Endohedral and Exohedral Metalloborospherenes: M@B<sub>40</sub> (M=Ca, Sr) and M&B<sub>40</sub> (M=Be, Mg).
- Authors
Bai, Hui; Chen, Qiang; Zhai, Hua ‐ Jin; Li, Si ‐ Dian
- Abstract
The recent discovery of the all-boron fullerenes or borospherenes, D2d B40−/0, paves the way for borospherene chemistry. Here we report a density functional theory study on the viability of metalloborospherenes: endohedral M@B40 (M=Ca, Sr) and exohedral M&B40 (M=Be, Mg). Extensive global structural searches indicate that Ca@B40 ( 1, C2v, 1A1) and Sr@B40 ( 3, D2d, 1A1) possess almost perfect endohedral borospherene structures with a metal atom at the center, while Be&B40 ( 5, Cs, 1A′) and Mg&B40 ( 7, Cs, 1A′) favor exohedral borospherene geometries with a η7-M atom face-capping a heptagon on the waist. Metalloborospherenes provide indirect evidence for the robustness of the borospherene structural motif. The metalloborospherenes are characterized as charge-transfer complexes (M2+B402−), where an alkaline earth metal atom donates two electrons to the B40 cage. The high stability of endohedral Ca@B40 ( 1) and Sr@B40 ( 3) is due to the match in size between the host cage and the dopant. Bonding analyses indicate that all 122 valence electrons in the systems are delocalized as σ or π bonds, being distributed evenly on the cage surface, akin to the D2d B40 borospherene.
- Subjects
BUCKMINSTERFULLERENE; METALLOFULLERENES; PHOTOELECTRON spectroscopy; FULLERENE derivatives; MOLECULAR dynamics
- Publication
Angewandte Chemie, 2015, Vol 127, Issue 3, p955
- ISSN
0044-8249
- Publication type
Article
- DOI
10.1002/ange.201408738