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TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology

» presentations   » 2010.03.25




Bonding in boron: building high-pressure phases from boron sheets

J. Kunstmann, L. Boeri, and J. Kortus

DPG-Frühjahrstagung der Sektion Kondensierte Materie (SKM)
DPG Spring Meeting of the Section Condensed Matter (SKM)


2010.03.25; (H 5) Regensburg, Germany

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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