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. 2019 Apr 15;10:1748. doi: 10.1038/s41467-019-09793-8

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© The Author(s) 2019

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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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