B12Hn and B12Fn: Planar vs Icosahedral Structures

Details B12Hn and B12Fn: Planar vs Icosahedral Structures B12Hn and B12Fn: Planar vs Icosahedral Structures

2012-02-18

arxiv.org/abs/1202.4090v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

10 pages

Scientific paper

Using density functional theory (DFT) and quantum Monte Carlo (QMC) calculations we show that the B12Hn and B12Fn (n = 0-4) quasi-planar structures are energetically more favorable than the corresponding icosahedral clusters. Moreover, we show that the fully planar B12F6 cluster is more stable than the 3D counterpart. These results open up the possibility of designing larger boron based nanostructures starting from quasi-planar or fully planar building blocks.

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