1202.4090 (N. Gonzalez Szwacki et al.)

B12Hn and B12Fn: Planar vs Icosahedral Structures    [PDF]

N. Gonzalez Szwacki, C. J. Tymczak

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.

View original: http://arxiv.org/abs/1202.4090