On the dynamics of photo-electrons in C sub(60)

We explore photo-electron spectra (PES) and photo-electron angular distributions (PAD) of C sub(60) with time-dependent density functional theory (TDDFT) in real time. To simulate experiments in gas phase, we consider isotropic ensembles of cluster orientations and perform orientation averaging of t...

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Bibliographic Details
Published in:Journal of physics. B, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2015-05, Vol.48 (10), p.1-11
Main Authors: Gao, C-Z, Wopperer, P, Dinh, P M, Suraud, E, Reinhard, P-G
Format: Article
Language:English
Subjects:
Anisotropy
Buckminsterfullerene
Depletion
Fullerenes
Ionization
Mathematical analysis
Orientation
Photons
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Summary:We explore photo-electron spectra (PES) and photo-electron angular distributions (PAD) of C sub(60) with time-dependent density functional theory (TDDFT) in real time. To simulate experiments in gas phase, we consider isotropic ensembles of cluster orientations and perform orientation averaging of the TDDFT calculations. First, we investigate ionization properties of C sub(60) by one-photon processes in the range of VUV energies. The PES map the energies of the occupied single-particle states, while the weights of the peaks in PES are given by the depletion of the corresponding level. The different influences can be disentangled by looking at PES from slightly different photon frequencies. PAD in the one-photon regime can be characterized by one parameter, the anisotropy. This single parameter unfolds worthwhile information when investigating the frequency and state dependences. We also discuss the case of multi-photon ionization induced by strong infrared laser pulses in C sub(60). In agreement with measurements, we find that the PES show a regular comb of peaks separated by the photon energy. Our calculations reveal that this happens because only very few occupied states of C sub(60) near the ionization threshold contribute to emission and that these few states happen to cooperate filling the same peaks. The PAD show a steady increase of anisotropy with increasing photon order.
ISSN:0953-4075
1361-6455
DOI:10.1088/0953-4075/48/10/105102