The Boron Buckyball has an Unexpected Th Symmetry

@article{Gopakumar2008TheBB,
  title={The Boron Buckyball has an Unexpected Th Symmetry},
  author={Gopinadhanpillai Gopakumar and Minh Tho Nguyen and Arnout Ceulemans},
  journal={Chemical Physics Letters},
  year={2008},
  volume={450},
  pages={175-177}
}

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References

SHOWING 1-10 OF 10 REFERENCES

B80 fullerene: an Ab initio prediction of geometry, stability, and electronic structure.

The geometry, electronic, and structural properties of an unusually stable boron cage made of 80 borON atoms are studied, using ab initio calculations, and it is found that this cage preserves the Ih symmetry, has a relatively large highest occupied and lowest unoccupied energy gap and is energetically more stable than borons double rings.

A full-potential linear-muffin-tin-orbital molecular-dynamics study on the distorted cage structures of Si60 and Ge60 clusters

Using a full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method, we have performed calculations on the structures and the binding energies of Si60 and Ge60 clusters. The

C60Br24 as a chemical illustration of graph theoretical independence

If it is assumed that the final product of bromination of C60 will obey two rules, (i) that no two sp3 carbons may be adjacent and (ii) that the molecule must have a closed π shell, the experimental

Luminescent Properties of the Hexakis(Nitrito)Europate(Iii) Ion [Eu(No2)6]3−

Abstract The 12-coordinated hexakis(nitrato)europate(III) ion displays a luminescence spectrum compatible with Th, symmetry, with essentially a single emission line at 16 873 cm−1 arising from the

The Epikernel Principle

The epikernel principle states that the preferred distortions of Jahn-Teller unstable molecules are directed towards the maximal allowed epikernels of the undistorted parent group.

Visualization of solvation structures in liquid mixtures.

Phys

  • Rev. Lett. 98
  • 2007

Phys

  • Rev. A 32
  • 1999