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Molecular Physics

An International Journal at the Interface Between Chemistry and Physics

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Research Article

B3Ge12: a aromatic molecular sandwich-shaped structure with short B−B single bonds coordinated by a Ge12 hexagonal prism and reinforced by σ + π double delocalised bonding patterns

Received 15 Aug 2019
Accepted 24 Sep 2019
Published online: 10 Oct 2019
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The geometrical structures and bonding properties of anionic, neutral, and cationic B3Ge12 clusters are investigated by quantum chemical calculations. The lowest-lying isomer of B3Ge12 anion is found to have a distorted B-endohedral pentagonal prism with two face-capping B atoms and two face-capping Si atoms. In particular, B3Ge12 anion is an outstanding superatom cluster with closed-shell electronic configuration of 1S21P61D102S21F142P61G18 on the principle of jellium model. Global minimum of B3Ge12 neutral adopts a D3h symmetric hexagonal prismatic structure with a B3 triangle at the centre being parallel to the two hexagons and has strong B–B bonding interactions, being very close to the typical B−B single bond. B3Ge12+ cation has a similar structural feature with its neutral corresponding counterpart. Moreover, the nucleus-independent chemical shift (NICS), aromatic stabilisation energy (ASE), and multicenter bond index calculations suggest B3Ge12 neutral to be aromatic. Furthermore, the molecular orbitals reveal that B3Ge12 neutral exhibits σ plus π double bonding characters. Electrons are transferred from Ge12 framework to B atoms in terms of natural population analysis (NPA), atoms in molecules (AIM), and atomic dipole moment corrected Hirshfeld (ADCH) population analyses.

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This work was supported by the Natural Science Foundation of Shandong Province, China (grant number ZR2018BB040), Open Funds of Beijing National Laboratory for Molecular Sciences (grant number Z191100007219009), and research start-up funds (Doctoral Science Foundation, (grant number XY18BS02)) of Heze University.