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Issue 13, 2017
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Planar B38 and B37 clusters with a double-hexagonal vacancy: molecular motifs for borophenes

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Abstract

Boron clusters have been found to exhibit a variety of interesting electronic, structural, and bonding properties. Of particular interest are the recent discoveries of the 2D hexagonal B36−/0 which led to the concept of borophenes and the 3D fullerene-like B40−/0 which marked the onset of borospherene chemistry. Here, we present a joint photoelectron spectroscopic and first-principles study of B37 and B38, which are in the transition size range between the 2D borophene-type clusters and the 3D borospherenes. These two clusters are found to possess highly stable 2D global-minimum structures consisting of a double-hexagonal vacancy. Detailed bonding analyses reveal that both B37 and B38 are all-boron analogues of coronene (C24H12) with a unique delocalized π system, featuring dual π aromaticity. These clusters with double hexagonal vacancies can be viewed as molecular motifs for the χ3-borophene which is the most stable form of borophenes recently synthesized on an Ag(111) substrate.

Graphical abstract: Planar B38− and B37− clusters with a double-hexagonal vacancy: molecular motifs for borophenes

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Publication details

The article was received on 26 Jan 2017, accepted on 08 Mar 2017 and first published on 10 Mar 2017


Article type: Paper
DOI: 10.1039/C7NR00641A
Citation: Nanoscale, 2017,9, 4550-4557
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    Planar B38 and B37 clusters with a double-hexagonal vacancy: molecular motifs for borophenes

    Q. Chen, W. Tian, L. Feng, H. Lu, Y. Mu, H. Zhai, S. Li and L. Wang, Nanoscale, 2017, 9, 4550
    DOI: 10.1039/C7NR00641A

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