Abstract
We report a novel reconstruction of the -boron (111) surface, discovered using ab initio evolutionary structure prediction, and show that this unexpected neat structure has a much lower energy than the recently proposed (111)- surface. In this reconstruction, all single interstitial boron atoms bridge neighboring icosahedra by polar covalent bonds, and this satisfies the electron counting rule, leading to 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.
- Received 30 July 2014
DOI:https://doi.org/10.1103/PhysRevLett.113.176101
© 2014 American Physical Society