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Computational characterization of the HOMO-2 photoemission intensity oscillations in C60

Publication year: 2011
Source: Chemical Physics Letters, Available online 10 October 2011
Daniele Toffoli, Mauro Stener, Giovanna Fronzoni, Piero Decleva
We have calculated the photoionization cross section of the HOMO, HOMO-1 and HOMO-2 photoemission bands of C60from threshold up to 250 eV of photon energy. The calculated HOMO-2/HOMO-1 intensity ratio is in excellent agreement with recent experimental data. The computational method uses a multicentric expansion of the scattering wave function and a density functional theory (DFT) Hamiltonian. Time dependent DFT calculations suggest that the oscillatory phenomenon is essentially of single particle nature. An interpretation of the experimental findings in terms of the σ-πsymmetries of the ionized orbitals is provided.

Graphical abstract

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Highlights

► Computational study of the HOMO-2 photoemission intensity oscillations in C60. ► DFT and TDDFT results are in excellent agreement with recent experimental data. ► An interpretation of the oscillations in the HOMO-2 cross section is provided.

from ScienceDirect Publication: Chemical Physics Letters http://www.sciencedirect.com/science?_ob=GatewayURL&_origin=IRSSCONTENT&_method=citationSearch&_piikey=S0009261411012589&_version=1&md5=badb8b0f4dce56f947091b8e49905fb7

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