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.
Doped golden fullerene cages
BALETTO , FRANCESCA;FERRANDO, RICCARDO
2015-01-01
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.
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