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Issue 23, 2018
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Lithium doped tubular structure in LiB20 and LiB20: a viable global minimum

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Abstract

We present a strategy by which the stability of tubular boron clusters can be significantly enhanced by doping the B20 cluster with a lithium atom. High-level quantum chemical calculations showed that the lowest energy structures of LiB20 and LiB20 are tubular structures with D10d symmetry, in which the lithium atom is located at the center of the tubular structure. Chemical bonding analysis revealed that the high-symmetry tubular boron clusters are characterized as charge transfer complexes (Li+B20 and Li+B202−), resulting in double aromaticity with delocalized π + σ bonding and strong electrostatic interactions between cationic Li+ and tubular boron motifs with twenty Li–B interactions. The unique bonding pattern of the LiB20 and LiB20 species provides a key driving force to stabilize tubular structures over quasi-planar structures, suggesting that electrostatic interactions resulting from alkali metals might unveil a new clue to the structural evolution of boron clusters.

Graphical abstract: Lithium doped tubular structure in LiB20 and LiB20−: a viable global minimum

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Publication details

The article was received on 02 Mar 2018, accepted on 23 May 2018 and first published on 23 May 2018


Article type: Paper
DOI: 10.1039/C8CP01376D
Citation: Phys. Chem. Chem. Phys., 2018,20, 16202-16208
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    Lithium doped tubular structure in LiB20 and LiB20: a viable global minimum

    W. Liang, A. Das, X. Dong and Z. Cui, Phys. Chem. Chem. Phys., 2018, 20, 16202
    DOI: 10.1039/C8CP01376D

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