Abstract: MATH/CHEM/COMP 2002, Dubrovnik, June 24-29, 2002

Topology, connectivity and electronic structure

of C and B cages and the corresponding nanotubes

Frederik E. Leys¹, Claudio Amovilli², and Norman H. March¹

¹Department of Physics, University of Antwerp (RUCA), Groenenborgerlaan 171, B-2020 Antwerp, Belgium

²Dipartimento di Chimica e Chimica Industriale, Universita di Pisa, Via Risorgimento 35, 56126 Pisa, Italy

After a brief discussion of the relation of curvature introduced into an originally planar graphitic fragment to pentagonal 'defects' such as are present in buckminsterfullerene, the one-to one correspondence between the geometry of B cages and C cage structures will be emphasized. A study of nanotubes will then be introduced by presenting a solution of the free-electron network approach for a 'model boron' planar lattice with local coordination number 6. In particular the dispersion relation E(k) for the Pi-electron bands, together with the corresponding electronic density of states will be exhibited. Finally heterostructures, such as BN cages and fluorinated buckminsterfullerene, will be briefly treated, the new feature here being electronegativity difference.