Anti-ohmic Nanoconductors: Myth, Reality and Promise

20 January 2023, Version 3
This content is a preprint and has not undergone peer review at the time of posting.


The recent accomplishments in the design of molecular nanowires characterised by an increasing conductance with length has embarked the origin of extraordinary new family of molecular junctions referred to as "anti-ohmic" wires. Herein, this highly desirable, non-classical behavior, has been examined for the longer enough molecules exhibiting pronounced diradical character in their ground state within the unrestricted DFT formalism with spin and spatial symmetry breaking. We demonstrate that highly conjugated acenes signals higher resistance in open-shell singlet (OSS) configuration as compared to their closed-shell counterparts. This anomaly has been further put to proof for experimentally certified cumulene wires, which reveals phenomenal modulation in the transport characteristics such that an increasing conductance is observed in closed-shell limit, while higher cumulenes in OSS ground state yields a regular decay of conductance.


Open-shell singlet radicaloids

Supplementary materials

Supplementary Information-Anti-Ohmic Nanoconductors: Myth, Reality and Promise
The supplementary information includes computational details, computed total energies, <S2> values in gas phase and molecular junction, radicaloid character, central subsystem frontier orbitals, HOMO-LUMO gap, spatial distribution and energetics of frontier MOs, spin density distribution, CAM-B3LYP computed conductance and odd cumulenes.


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.