Novel precursors for boron nanotubes: the competition of two-center and three-center bonding in boron sheets

Phys Rev Lett. 2007 Sep 14;99(11):115501. doi: 10.1103/PhysRevLett.99.115501. Epub 2007 Sep 10.


We present a new class of boron sheets, composed of triangular and hexagonal motifs, that are more stable than structures considered to date and thus are likely to be the precursors of boron nanotubes. We describe a simple and clear picture of electronic bonding in boron sheets and highlight the importance of three-center bonding and its competition with two-center bonding, which can also explain the stability of recently discovered boron fullerenes. Our findings call for reconsideration of the literature on boron sheets, nanotubes, and clusters.