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Aromatic Borozene

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Author(s): Szwacki N | Weber V | Tymczak CJ

Journal: Nanoscale Research Letters
ISSN 1931-7573

Volume: 4;
Issue: 9;
Start page: 1085;
Date: 2009;
Original page

Keywords: Aromatic | Boron | Boron hydrides | Ab initio | FreeON | NICS | Planar molecules

ABSTRACT
Abstract Based on our comprehensive theoretical investigation and known experimental results for small boron clusters, we predict the existence of a novel aromatic inorganic molecule, B12H6. This molecule, which we refer to as borozene, has remarkably similar properties to the well-known benzene. Borozene is planar, possesses a large first excitation energy, D3hsymmetry, and more importantly is aromatic. Furthermore, the calculated anisotropy of the magnetic susceptibility of borozene is three times larger in absolute value than for benzene. Finally, we show that borozene molecules may be fused together to give larger aromatic compounds with even larger anisotropic susceptibilities.
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