A first-principles investigation of the photoabsorption cross section of the specially stable cluster Li12C60 is carried out, including the icosahedral symmetry of the cluster and treating the ions via ab initio pseudopotentials. The role of the coating metal is assessed by computing the same quantity for the fullerene "seed". It is found that the main absorption features are determined by the carbon molecule, both at low and high excitation energies, in spite of a reduction of 60% for the ionization threshold of Li12C60 as compared to C60. Nonetheless the lithium coating is responsible for small yet clearly observable effects throughout the spectrum, in particular for a more structured and broad strength distribution at excitation energies below the ionization threshold of C60, and a double peak structure in the Mie resonance at ≈ 20 eV. © Springer-Verlag 1996.
Pacheco, J., Alasia, F., Roman, H., Broglia, R. (1996). Monolayer metal coverage of fullerenes: The optical response. ZEITSCHRIFT FÜR PHYSIK. D, ATOMS, MOLECULES AND CLUSTERS, 37(3), 277-280 [10.1007/s004600050039].
Monolayer metal coverage of fullerenes: The optical response
Roman H. E.;
1996
Abstract
A first-principles investigation of the photoabsorption cross section of the specially stable cluster Li12C60 is carried out, including the icosahedral symmetry of the cluster and treating the ions via ab initio pseudopotentials. The role of the coating metal is assessed by computing the same quantity for the fullerene "seed". It is found that the main absorption features are determined by the carbon molecule, both at low and high excitation energies, in spite of a reduction of 60% for the ionization threshold of Li12C60 as compared to C60. Nonetheless the lithium coating is responsible for small yet clearly observable effects throughout the spectrum, in particular for a more structured and broad strength distribution at excitation energies below the ionization threshold of C60, and a double peak structure in the Mie resonance at ≈ 20 eV. © Springer-Verlag 1996.
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