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Buckybowl superatom states: a unique route for electron transport?


Zoppi, Laura; Martin-Samos, L; Baldridge, Kim K (2015). Buckybowl superatom states: a unique route for electron transport? Physical Chemistry Chemical Physics (PCCP), 17(8):6114-6121.

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.

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.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2015
Deposited On:23 Mar 2016 16:44
Last Modified:11 Apr 2016 13:05
Publisher:Royal Society of Chemistry
ISSN:1463-9076
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1039/C4CP05776G
PubMed ID:25645058

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