title: B12Hn and B12Fn: planar vs icosahedral structures.
abstract: 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.
authors.affiliation: Department of Physics, Texas Southern University, Houston, TX, 77004, USA. tymczakcj@tsu.edu.
authors.forename: Nevill
authors.initials: N
authors.lastname: Gonzalez Szwacki
authors.forename: C J
authors.initials: CJ
authors.lastname: Tymczak