Abstract
By means of ab initio calculations within the density functional theory, we have found that fullerenes can condense to form stable face-centered-cubic (fcc) solids. It is shown that when forming a crystal, cages are geometrically distorted, the symmetry is lowered to , and four boron-boron chemical bonds are formed between every two nearest neighbor cages. The cohesive energy of fcc solid is 0.23 eV/atom with respect to the isolated fullerene. The calculated electronic structure reveals that the fcc solid is a metal. The predicted solid phase would constitute a form of pure boron and might have diverse implications. In addition, a simple electron counting rule is proposed, which could explain the stability of fullerene and the recently predicted stable boron sheet.
- Received 5 March 2008
DOI:https://doi.org/10.1103/PhysRevB.77.224106
©2008 American Physical Society