Abstract
A chemical bonding model for the quasi-planar bowl-like B70 cluster has been presented using the canonical molecular orbital (CMO) and the adaptive natural density partitioning (AdNDP) analyses at the density functional theory (DFT) level. Chemical bonding analysis indicates that the bowl-like B70 is an all-boron analogues of one planar nanographene molecule (C48H18) featuring concentric triple π delocalisation with 6π, 12π and 30π electrons for the inner, middle and outer boron ribbons, respectively. The bonding nature of C48H18 is fully elucidated herein firstly. The infrared spectra of B70 are predicted to facilitate the future experimental characterisations. This research enriches the analogous relationship between planar boron clusters and their polycyclic aromatic hydrocarbons (PAHs) counterparts. The bowl-shaped B70 is the largest boron analogue of PAH reported to date. The unique bonding picture of concentric, three-fold π delocalisation has not been discussed previously in the literature.
Published Version
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