Prediction of a reconstructed $\alpha$-boron (111) surface by the minima hopping method

Boron exhibits an impressive structural variety and immense efforts have recently been made to explore boron structures of low dimensionality, such as boron fullerenes, two-dimensional boron sheets or boron nanotubes which are theoretically predicted to exhibit superior electronic properties compared to their carbon analogues. By performing an extensive and systematic \textit{ab initio} structural search for the (111) surface of $\alpha$-boron (111) using the minima hopping structure prediction method we found very strong reconstructions that lead to two-dimensional surface layers. The topmost layer of these low energy reconstructions is a conductive, nearly perfectly planar boron sheet. If exfoliation was experimentally possible, promising precursors for a large variety of boron nano-structures such as single walled boron nanotubes and boron fullerenes could be obtained.