Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2001-10-30
Physical Review B 65, 045104 (2002)
Physics
Condensed Matter
Soft Condensed Matter
21 pages, 6 figures, 3 tables, to be published in Phys. Rev. B
Scientific paper
10.1103/PhysRevB.65.045104
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.
Calzolari Arrigo
Felice Rosa Di
Garbesi a.
Molinari Elisa
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