Fig. 5: Density-functional theory (DFT) calculations. | Nature Communications

Fig. 5: Density-functional theory (DFT) calculations.

From: A single atom change turns insulating saturated wires into molecular conductors

Fig. 5

a DFT-calculated plane-averaged electrostatic potential of Ag(111)–S(CH2)14X where X = H, F, Cl, Br, or I, along the surface-normal coordinate. b Work function (Φ) of the SAMs, calculated from DFT (red squares) and measured experimentally (black dots). Density of states (DOS) projected onto the molecular backbone (c) and onto the X-site (d) of Ag(111)–S(CH2)14X. Note that X contributes very little to the band edges for X = H, F.

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