The unusually stable B-100 fullerene, structural transitions in boron nanostructures, and a comparative study of alpha- and gamma-boron and sheets

Abstract

Solid alpha-B-12 rhombohedral and gamma-B-28 orthorhombic boron as well as boron nanostructures in the form of spheres, sheets, and multirings beside a ring consisting of icosahedral B-12 units were investigated using ab initio quantum chemical and density functional methods. The structure of the 131(x) fullerene exhibits unusual stability among all noninteracting free-standing Clusters, and is more stable than the 13120 cluster fragment of the gamma-B-28 solid, recently predicted and observed by Oganov et al. (Nature 2009, 457, 863). In addition, we compared the stability of the multirings and reported the structural transition from double-ring to triple-ring systems. This structural transition Occurs between B-52 and B-54 Clusters. We confirm that the noninteracting free-standing triangular buckled-sheet is more stable than the gamma-sheet, assembled in this work, and than the a-sheet, proposed by Tang and Ismail-Beigi (Phys. Rev. Lett. 2007, 99, 115501). In contrast, however, when these sheets are considered as infinite periodic systems, then the a-sheet remains the most stable one