4.3 Article

Aromatic Borozene

期刊

NANOSCALE RESEARCH LETTERS
卷 4, 期 9, 页码 1085-1089

出版社

SPRINGEROPEN
DOI: 10.1007/s11671-009-9362-2

关键词

Aromatic; Boron; Boron hydrides; Ab initio; FreeON; NICS; Planar molecules

资金

  1. Robert A. Welch Foundation [J-1675]
  2. NIH-RCMI Program [RR03045]

向作者/读者索取更多资源

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, D (3h) symmetry, 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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