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(Color online) Molecular geometry of the GNR-based device with a color code: Al = brown, C = light blue, H = white, S = yellow. An adenine molecule (green fragment) is adsorbed to the GNR. The upper panel shows a side view, and the top view is in the lower panel (enhanced online). [URL: http://dx.doi.org/10.1063/1.3681579.1]10.1063/1.3681579.1
(Color online) GNR electronic-density re-distribution induced by nucleobase adsorption. The blue cloud denotes regions accepting electrons (ΔD > 0), the red cloud denotes regions losing electrons (ΔD < 0). The four panels represent the four different nucleobases: (a) A, (b) T, (c) G, and (d) C. Color code is the same as Fig. 1. The green fragment over the GNR stands for the nucleobase, in which the yellow sphere denotes the oxygen of the base (enhanced online). [URL: http://dx.doi.org/10.1063/1.3681579.2]10.1063/1.3681579.2
(Color online) (a) I-V curves for a pristine GNR (▪) and GNRs with an adenine (▿), a thymine (Δ), a guanine (□) or a cytosine (○) adsorbed at the center. (b) The current difference (ΔI) between the current though the GNR adsorbing a base and through the pristine GNR.
(Color online) Electric current for C-on-GNR (blue solid line) and A-on-GNR (red dashed curve) at 0.6 V for the different molecular configurations obtained from a 2-ns molecular dynamics simulation. Data are plotted as a function of time with a resolution of 20 ps. The green horizontal dotted-dashed line indicates the average value of the current for C-on-GNR (A-on-GNR).
Adsorption energy (E adsorption) of a nucleobase (A, T, G, or C) on the GNR-based device.
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