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29 March 2024
 
  » arxiv » cond-mat/0110636

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Ab-initio study of model guanine assemblies: The role of pi-pi coupling and band transport
R. Di Felice ; A. Calzolari ; E. Molinari ; A. Garbesi ;
Date 30 Oct 2001
Journal Physical Review B 65, 045104 (2002)
Subject Soft Condensed Matter | cond-mat.soft
AbstractSeveral 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.
Source arXiv, cond-mat/0110636
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