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Quintuple super bonding between superatoms of metallic clusters


The synthesis of a stable compound with Cr-Cr quintuple bonding (σ, 2π, 2δ) opened the door to a new field of chemistry (Science 2005, 310, 844). Looking back to the mass experiments of sodium cluster (Phys. Rev. Lett. 1984, 52, 2141), this work tells some new stories about the experimentally viewed magic numbers 26e and 30e. By unbiased global search, the 26e Li20Mg3 cluster has a perfect double-icosahedral motif with a large HOMO-LUMO energy gap (1.44 eV). We theoretically found that each icosahedron is an independent superatom and a molecule-like electronic shell-closure is achieved via quintuple super bonding between two superatoms: [8e](1D2S)5 – (1D2S)5[8e]. Similar quintuple bonding also exists in the 30e double-icosahedral Li18Mg3Al2 cluster: [8e](1D2S)7 – (1D2S)7[8e]. The 26e/30e quintuple bonding was verified by the beautiful analogies in molecular orbital diagrams and chemical bonding patterns with V2/Re2 molecules. Such a quintuple super bonding makes a bridge between Jellium model and chemical bonding, which further expands the community of chemical bonds.

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Publication details

The article was received on 02 May 2017, accepted on 10 Aug 2017 and first published on 11 Aug 2017

Article type: Paper
DOI: 10.1039/C7NR03114A
Citation: Nanoscale, 2017, Accepted Manuscript
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    Quintuple super bonding between superatoms of metallic clusters

    H. Wang and L. Cheng, Nanoscale, 2017, Accepted Manuscript , DOI: 10.1039/C7NR03114A

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