Stuffing Improves the Stability of Fullerenelike Boron Clusters
Abstract
First-principles electronic structure calculations show that boron clusters B98, B99, B100, B101, and B102 based on icosahedral-B12 stuffed fullerenes are more stable than the fullerenelike boron clusters. These more stable structures are envisaged as an icosahedral B12 each vertex of which is connected to the apex of a pentagonal pyramid (B6) via radial 2c-2e σ bonds. The resulting B84 (B12@B12@B60) retains the same symmetry as C60, and the Bn (n=84 116) clusters are generated around it. We further project the possibility of producing such B12 based giant clusters.
- Publication:
-
Physical Review Letters
- Pub Date:
- April 2008
- DOI:
- 10.1103/PhysRevLett.100.165504
- Bibcode:
- 2008PhRvL.100p5504P
- Keywords:
-
- 61.48.-c;
- 61.48.De;
- 61.66.Bi;
- 73.22.-f;
- Structure of fullerenes and related hollow molecular clusters;
- Structure of carbon nanotubes boron nanotubes and closely related graphitelike systems;
- Elemental solids;
- Electronic structure of nanoscale materials: clusters nanoparticles nanotubes and nanocrystals