title: Conducting boron sheets formed by the reconstruction of the α-boron (111) surface.
abstract: Systematic ab initio structure prediction was applied for the first time to predict low energy surface reconstructions by employing the minima hopping method on the α-boron (111) surface. Novel reconstruction geometries were identified and carefully characterized in terms of structural and electronic properties. Our calculations predict the formation of a planar, monolayer sheet at the surface, which is responsible for conductive surface states. Furthermore, the isolated boron sheet is shown to be the ground state 2D structure in vacuum at a hole density of η=1/5 and is therefore a potential candidate as a precursor for boron nanostructures.
authors.affiliation: Department of Physics, Universität Basel, Klingelbergstrasse 82, 4056 Basel, Switzerland.
authors.forename: Maximilian
authors.initials: M
authors.lastname: Amsler
authors.forename: Silvana
authors.initials: S
authors.lastname: Botti
authors.forename: Miguel A L
authors.initials: MA
authors.lastname: Marques
authors.forename: Stefan
authors.initials: S
authors.lastname: Goedecker