  Several assemblies of guanine molecules are investigated by means of
first-principle calculations. Such structures include stacked and
hydrogen-bonded dimers, as well as vertical columns and planar ribbons,
respectively, obtained by periodically replicating the dimers. Our results are
in good agreement with experimental data for isolated molecules, isolated
dimers, and periodic ribbons. For stacked dimers and columns, the stability is
affected by the relative charge distribution of the pi orbitals in adjacent
guanine molecules. pi-pi coupling in some stacked columns induces dispersive
energy bands, while no dispersion is identified in the planar ribbons along the
connections of hydrogen bonds. The implications for different materials
comprised of guanine aggregates are discussed. The bandstructure of dispersive
configurations may justify a contribution of band transport (Bloch type) in the
conduction mechanism of deoxyguanosine fibres, while in DNA-like configurations
band transport should be negligible.
