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Issue 42, 2015
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Doped golden fullerene cages

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Abstract

A first-principles investigation of the effect of the doping of golden cages of 32 atoms is proposed. It is shown that Ag and Cu doping affects the geometrical stability of the icosahedral fullerene Au32 cage, where Ag-doping leads to a new, low symmetric, and prolate motif while Cu-doping leads to a lump, incomplete decahedral shape. Most significantly, the HOMO–LUMO gap depends strongly on the cluster geometry while its dependence on the cluster chemical composition seems to be weaker.

Graphical abstract: Doped golden fullerene cages

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Article information


Submitted
20 Feb 2015
Accepted
15 Apr 2015
First published
15 Apr 2015

This article is Open Access

Phys. Chem. Chem. Phys., 2015,17, 28256-28261
Article type
Paper
Author version available

Doped golden fullerene cages

F. Baletto and R. Ferrando, Phys. Chem. Chem. Phys., 2015, 17, 28256
DOI: 10.1039/C5CP01061F

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