B12H n and B12F n : 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.

Bowl‐shaped Cluster CuB12−: A Viable Global Minimum with Twofold Aromaticity

“…So far, there are only a few rules of thumb for predicting structures of families of boron‐based systems. Boron hydrides, for example, are efficiently rationalized by following specific electron counting rules [1–8] . Interest in boron compounds was revitalized in recent years, motivated by their promising applications in different technologies.…”

“…Boron hydrides, for example, are efficiently rationalized by following specific electron counting rules. [1][2][3][4][5][6][7][8] Interest in boron compounds was revitalized in recent years, motivated by their promising applications in different technologies. For example, as candidates for super hard materials, semiconductors, nanomaterials, and biological compounds with antiseptic, antiviral, antitumor, and antifungal properties.…”