Borozene: the boron hydride analog of benzene
N.G. Szwacki, V. Weber, C.J. Tymczak
Texas Southern University, US
Keywords: boranes, hollow boron clusters, single-walled boron nanotubes
Abstract:In this presentation we will describe a novel molecule, B12H6. This stable planar molecule has structural and electronic properties remarkably similar to the well-known benzene (C6H6). The properties of nanostructure materials often differ from those of their bulk counterparts. Boron nanotubes and cages are no exception: e.g. the experimentally reported tubular nanoclusters are metallic and their predicted structure is simpler than that observed for crystalline boron which exhibits a very complex crystal structure and is semiconducting. The B12H6 molecule, which we refer to as borozene, could be a promising building block of boron nanotubes and possibly other boron hollow clusters. Our comprehensive theoretical investigation predicts that borozene is planar, possesses a large first excitation energy, D3h symmetry, and more importantly is aromatic. Furthermore, we can also show that borozene molecules may be fused together to give larger aromatic compounds, a possible first step in building large complex structures such as cages or nanotubes.