The Boron Buckyball has an Unexpected Th Symmetry

  title={The Boron Buckyball has an Unexpected Th Symmetry},
  author={Gopinadhanpillai Gopakumar and Minh Tho Nguyen and Arnout Ceulemans},
  journal={Chemical Physics Letters},

Polymorphism of two-dimensional boron.

A finite range of compositions x is found where the ground-state energy is essentially independent of x, uncovering a variety of stable B-layer phases (all metallic) and suggesting polymorphism, in stark contrast to graphene or hexagonal BN.

Investigations of the Boron Buckyball B80: Bonding Analysis and Chemical Reactivity

The boron fullerene B80 is a spherical network of 80 boron atoms, which has a shape similar to the celebrated C60. The 80 Bs span two orbits: while the first contains 60 atoms localised on the

Family of boron fullerenes: general constructing schemes, electron counting rule and ab initio calculations

A set of general constructing schemes is unveiled to predict a large family of stable boron monoelemental, hollow fullerenes with magic numbers 32+8k (k>=0). The remarkable stabilities of these new

Novel spherical boron clusters and structural transition from 2D quasi-planar structures to 3D double-rings

Based on ab initio quantum-chemical and density functional methods we determined the geometry, electronic and structural properties of three cluster-families: boron spheres, double-rings and

Icosahedral B12-containing core-shell structures of B80.

Low-lying icosahedral (I(h)) B(12)-containing structures of B(80) are explored, and a number of core-shell isomers are found to have lower energy than the previous predicted B(80) fullerene. The



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.


  • Rev. Lett. 98
  • 2007


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  • 1999