Fig. 4 | Nature Communications

Fig. 4

From: Atomically defined angstrom-scale all-carbon junctions

Fig. 4

Density functional theory (DFT)-based charge transport investigations. a Schematic design of the vertical junction. b Conductance spectra as a function of Fermi level. The four curves stand for the average conductance of C60, C70, C76, and C90 over several different configurations, weighted by a Boltzmann distribution. c Conductance variance with the increasing size of fullerene molecules. The four red dots depict the conductance evolution for the four molecules shown in b when the Fermi level is aligned with that given by DFT. d Conductance spectra as a function of Fermi level. The two curves stand for the average conductance of C50H10 and C60 over several different configurations weighted by a Boltzmann factor. e Conductance spectra as a function of Fermi level. The two curves present the average conductance of C120 and (C59N)2 over several different configurations weighted by a Boltzmann distribution. Highest occupied molecular orbital (HOMO)-2-, HOMO-1-, HOMO-, and lowest unoccupied molecular orbital (LUMO)-mediated resonances are specified for (C59N)2. f Frontier molecular orbitals of isolate molecule (C59N)2: HOMO-2, HOMO-1, HOMO, LUMO, which corresponds to the specified resonances shown in e

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