Face-Centered-Cubic B$_{80}$ Metal: Density functional theory calculations

Details Face-Centered-Cubic B$_{80}$ Metal: Density functional theory calculations Face-Centered-Cubic B$_{80}$ Metal: Density functional theory calculations

2008-11-08

arxiv.org/abs/0811.1282v1

PHYSICAL REVIEW B 77, 224106(2008)

Physics

Condensed Matter

Materials Science

5 pages, 4 figures

Scientific paper

10.1103/PhysRevB.77.224106

By means of ab initio calculations within the density functional theory, we have found that B80 fullerenes can condense to form stable face-centered-cubic fcc solids. It is shown that when forming a crystal, B80 cages are geometrically distorted, the Ih symmetry is lowered to Th, and four boron-boron chemical bonds are formed between every two nearest neighbor B80 cages. The cohesive energy of B80 fcc solid is 0.23 eV/atom with respect to the isolated B80 fullerene. The calculated electronic structure reveals that the fcc B80 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 B80 fullerene and the recently predicted stable boron sheet.

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