Unexpected Reconstruction of the alpha-Boron (111) Surface
arXiv:1409.2571 · doi:10.1103/PhysRevLett.113.176101
Abstract
We report on a novel reconstruction of the alpha-boron (111) surface, discovered using an ab initio evolution structure search, and reveal that it has an unexpected neat structure and much lower surface energy than the recently proposed (111)-I_R,(a) surface. For this reconstruction, every single interstitial boron atom forms bridges with the unique polar-covalent bonds between neighboring B_12 icosahedra, which perfectly meet the electron counting rule and are responsible for the reconstruction-induced metal-semiconductor transition. The peculiar charge transfer between the interstitial atoms and the icosahedra plays an important role in stabilizing the surface.
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- Growing borophene on metal substrates: a theoretical study of the role of oxygen on Al(111)
- Two-dimensional boron on Pb (110) surface