Publication
Title
Topology, connectivity, and electronic structure of C and B cages and the corresponding nanotubes
Author
Abstract
After a brief discussion of the structural trends which appear with an increasing number of atoms in B cages, a one-to one correspondence between the connectivity of B cages and C cage structures will be proposed. The electronic level spectra of both systems from Hartree-Fock calculations is given and discussed. The relation of curvature introduced into an originally planar graphitic fragment to pentagonal "defects" such as are present in buckminsterfullerene is also briefly treated. A study of the structure and electronic properties of B nanotubes will then be introduced. We start 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 (DOS), will be exhibited. This is then used within the zone-folding scheme to obtain information about the electronic DOS of different nanotubes obtained by folding this model boron sheet. To obtain the self-consistent potential in which the valence electrons move in a nanotube, "the March model" in its original form was invoked, and the results are reported for a carbon nanotube. Finally, heterostructures, such as BN cages and fluorinated buckminsterfullerene, will be briefly treated, the new feature here being electronegativity difference.
Language
English
Source (journal)
Journal of chemical information and computer sciences. - Washington, D.C.
Publication
Washington, D.C. : 2004
ISSN
0095-2338
Volume/pages
44:1(2004), p. 122-135
ISI
000188794600014
Full text (Publisher's DOI)
UAntwerpen
Publication type
Subject
External links
Web of Science
Record
Identification
Creation 12.07.2012
Last edited 07.09.2017