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arXiv · 1307.0390

Conducting boron sheets formed by the reconstruction of the α-boron (111) surface

Maximilian Amsler·Silvana Botti·Miguel A. L. Marques·Stefan Goedecker
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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, mono-layer 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 nano-structures.

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Maximilian Amsler, Silvana Botti, Miguel A. L. Marques, Stefan Goedecker. 2013-07-01. Conducting boron sheets formed by the reconstruction of the α-boron (111) surface. https://doi.org/10.1103/physrevlett.111.136101

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