@article{doi:10.1021/jp911641u,
author = {Özdoğan, C. and Mukhopadhyay, S. and Hayami, W. and Güvenç, Z. B. and Pandey, R. and Boustani, I.},
title = {The Unusually Stable B100 Fullerene, Structural Transitions in Boron Nanostructures, and a Comparative Study of α- and γ-Boron and Sheets},
journal = {The Journal of Physical Chemistry C},
volume = {114},
number = {10},
pages = {4362-4375},
year = {2010},
doi = {10.1021/jp911641u},
URL = {http://dx.doi.org/10.1021/jp911641u},
eprint = {http://dx.doi.org/10.1021/jp911641u},
abstract = { Solid α-B12 rhombohedral and γ-B28 orthorhombic boron as well as boron nanostructures in the form of spheres, sheets, and multirings beside a ring consisting of icosahedral B12 units were investigated using ab initio quantum chemical and density functional methods. The structure of the B100 fullerene exhibits unusual stability among all noninteracting free-standing clusters, and is more stable than the B120 cluster fragment of the γ-B28 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 B52 and B54 clusters. We confirm that the noninteracting free-standing triangular buckled-sheet is more stable than the γ-sheet, assembled in this work, and than the α-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 α-sheet remains the most stable one. }
}