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Note that these are values computed within DFT. They are affected by an underestimate which may be as large as 50% of the real band gap and are, hence, unreliable for a quantitative absolute analysis. However, they may be used for a comparative analysis to understand the trends induced by the application of strain to the wires.
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24
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29144468574
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note
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The band dispersion is the dependence of the energy, for a given energy level, on the wave vector associated with the axial direction: this quantity contains the details of the shape of a band. The bandwidth is instead the total amplitude of a given band, e.g., the difference between the maximum and the minimum energy values in the band.
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The increase of the HOMO-manifold bandwidth upon reducing the interplane separation in G4-wires is consistent with the increase of transfer integrals in stacked GC pairs under similar compression conditions reported earlier by: Voityuk, A. A.; Rösch, N.; Bixon, M.; Jortner, J. J. Phys. Chem. B 2000, 104, 9740-9745.
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29144441938
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note
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We point out that interplane wave function coupling is not so effective between different 12-plets as in the same 12-plet, because of the different charge distributions of the guanine orbitals in the HOMO, HOMO-1, etc.
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