Gonzalez Szwacki Nevill, Tymczak C J
Department of Physics, Texas Southern University, Houston, TX, 77004, USA.
Nanoscale Res Lett. 2012 Apr 30;7(1):236. doi: 10.1186/1556-276X-7-236.
Using density functional theory and quantum Monte Carlo calculations, we show that B12Hn and B12Fn (n = 0 to 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 three-dimensional counterpart. These results open up the possibility of designing larger boron-based nanostructures starting from quasi-planar or fully planar building blocks.
通过密度泛函理论和量子蒙特卡罗计算，我们表明，B12Hn和B12Fn（n = 0至4）的准平面结构在能量上比相应的二十面体簇更有利。此外，我们表明，完全平面的B12F6簇比三维对应物更稳定。这些结果为从准平面或完全平面构建块设计更大的硼基纳米结构开辟了可能性。
