Buckybowl superatom states: a unique route for electron transport?

文献情報

出版日 2015-02-03

DOI 10.1039/C4CP05776G

インパクトファクター 3.676

著者

L. Zoppi, K. K. Baldridge

原文を見る

要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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