Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 8, 2015
Previous Article Next Article

Buckybowl superatom states: a unique route for electron transport?

Author affiliations

Abstract

A unique paradigm for intermolecular charge transport mediated by diffuse atomic-like orbital (SAMOs), typically present in conjugated hollow shaped molecules, is investigated for C20H10 molecular fragments by means of G0W0 theory. Inclusion of many body screening and polarization effects is seen to be important for accurate prediction of electronic properties involving these diffuse orbitals. Theoretical predictions are made for the series of bowl-shaped fullerene fragments, C20H10, C30H10, C40H10, C50H10. Interesting results are found for the LUMO–SAMO energy gap in C20H10, which is shown to be nearly an order of magnitude lower that that determined for C60. Given the ability to support bowl fragments on metal surfaces, these results suggest the concrete possibility for exploiting SAMO-mediated electron transport in supramolecular conducting layers.

Graphical abstract: Buckybowl superatom states: a unique route for electron transport?

Back to tab navigation

Supplementary files

Article information


Submitted
10 Dec 2014
Accepted
21 Jan 2015
First published
03 Feb 2015

This article is Open Access

Phys. Chem. Chem. Phys., 2015,17, 6114-6121
Article type
Paper
Author version available

Buckybowl superatom states: a unique route for electron transport?

L. Zoppi, L. Martin-Samos and K. K. Baldridge, Phys. Chem. Chem. Phys., 2015, 17, 6114
DOI: 10.1039/C4CP05776G

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

Reproduced material should be attributed as follows:

  • For reproduction of material from NJC:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
  • For reproduction of material from PCCP:
    [Original citation] - Published by the PCCP Owner Societies.
  • For reproduction of material from PPS:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
  • For reproduction of material from all other RSC journals:
    [Original citation] - Published by The Royal Society of Chemistry.

Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.


Social activity

Search articles by author

Spotlight

Advertisements