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Bonding in boron: building high-pressure phases from boron sheets
J. Kunstmann, L. Boeri, and J. Kortus
APS March Meeting 2010
2010.03.19; (B 114) Portland, Oregon, USA
| We present the results of a study of the high pressure phase diagram of elemental boron, using full-potential density functional calculations. We show that at high pressures (P > 100 GPa) boron crystallizes in quasi-layered bulk phases, characterized by in-plane multicenter bonds and out-of-plane unidimensional sigma bonds. These structures are all metallic, in contrast to the low-pressure icosahedral ones, which are semiconducting. We show that the structure and bonding of layered bulk phases can be easily described in terms of single puckered boron sheets [1]. Our results bridge the gap between boron nanostructures and bulk phases. [1] Kunstmann et al., Phys. Rev. B 74, 035413 (2006).
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Prof. Dr. Gianaurelio Cuniberti
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postal address:
Institute for Materials Science
TU Dresden
01062 Dresden, Germany
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