Phys. Rev. Lett. 89, 108102 (2002) [4 pages]Electronic Structure of Wet DNAReceived 23 January 2002; published 15 August 2002 The electronic properties of a Z-DNA crystal synthesized in the laboratory are investigated by means of density-functional theory Car-Parrinello calculations. The electronic structure has a gap of only 1.28 eV. This separates a manifold of 12 occupied states which came from the π guanine orbitals from the lowest empty states in which the electron is transferred to the Na+ from PO4- groups and water molecules. We have evaluated the anisotropic optical conductivity. At low frequency the conductivity is dominated by the π→Na+ transitions. Our calculation demonstrates that the cost of introducing electron holes in wet DNA strands could be lower than previously anticipated. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.89.108102
DOI:
10.1103/PhysRevLett.89.108102
PACS:
87.15.Aa, 81.05.Zx, 87.14.Gg
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