Structure, stability and bonding of the leapfrog B240,±1,±2

Two new structural motifs of the B24 clusters are constructed by use of the leapfrog transformation. The resulting leapfrog B24 has either a bowl shape with a square vacancy or a quasi‐planar 2D close‐packed triangular boron sheet. The neutral and ionic forms of the latter are found to be more stabl...

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Bibliographic Details
Published in:Journal of computational chemistry 2021-01, Vol.42 (2), p.72-80
Main Authors: Muya, Jules Tshishimbi, Isamura, Bienfait Kabuyaya, Patouossa, Issofa, Nguyen, Minh Tho, Ceulemans, Arnout
Format: Article
Language:English
Subjects:
AdNDP
aromaticity
Boron
Borophene
Chemical equilibrium
Clusters
DFT
Electronic structure
ELF
Homology
leapfrog
ring current
Ring currents
Structural stability
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Summary:Two new structural motifs of the B24 clusters are constructed by use of the leapfrog transformation. The resulting leapfrog B24 has either a bowl shape with a square vacancy or a quasi‐planar 2D close‐packed triangular boron sheet. The neutral and ionic forms of the latter are found to be more stable than their homologous leapfrog bowl clusters, with the exception of the dicationic B24+2. While the leapfrog isomer is less stable than the tubular double ring in the neutral state, it becomes competitive in some ionic states. The nucleus independent chemical shift, electron localization function, ring current maps and the electronic structure of leapfrog B24 clusters reveal them to behave as aromatics. A leapfrog transformation of B4 cluster leading to (a) quasi‐planar (b) bowl‐shape B24 clusters.
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.26434