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Atomic structures of (a) an adenosine monophosphate, (b) a deoxythydimine monophosphate, (c) a guanosine monophosphate, and (d) a cytidine monophosphate on the GNR surface. C-C and C-H bonds in the GNR are drawn by lines.
Conductance (G) curves for the GNRs for the adsorption of (a) an adenosine monophosphate, (b) a deoxythydimine monophosphate, (c) a guanosine monophosphate, and (d) a cytidine monophosphate (drawn by solid lines). For each case, the conductance curves for the pristine GNR and the GNR stacked with the 5′-deoxynucleoside, which is made by removing PO4H from the corresponding nucleotide, are drawn together by dashed and dotted lines, respectively.
(a) Density of states for the adenosine-monophosphate-adsorbed GNR. The filled area indicates the projected density of states of the PO4H moiety in the nucleotide. The density of states is calculated using a Gaussian broadening of the energy states in the Γ point calculations. The position of the Fermi level is indicated by dashed lines. (b) Contour plot, with a contour spacing of 0.06 a.u., for electrostatic potential on the plane located at 1.5 Å above the GNR surface.
Isosurfaces (of 0.03 a. u.) for charge densities of (a) the VBM state, (b) the CBM state, and (c) the state responsible for P2 dip in Fig. 2(a).
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