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Ionic thermal effects on photo-electron emission within time-dependent density-functional theory

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Abstract

We study the impact of thermal fluctuations of cluster/molecule shape on photo-electron spectra (PES) and photo-electron angular distributions (PAD) using a detailed time-dependent simulation of the emission dynamics and thermal ionic motion. Basis of the description is time-dependent density-functional theory (TDDFT) coupled to molecular dynamics for ionic motion. Test cases are small Na clusters and the C3 molecule. For Na clusters, we find that PES signals are rather robust for one-photon processes while large smearing of the pattern are observed at lower frequencies in multi-photon processes. This effect can be related to the typical spectral response of the metal clusters. PAD are generally much more robust than PES. The C3 molecule produces a greater variety of thermal response. This happens because this molecule has eigenmodes with much different softness.

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Authors and Affiliations

  1. Laboratoire de Physique Théorique, Université Paul Sabatier, CNRS, Toulouse, France

    Cong-Zhang Gao, Phuong Mai Dinh & Eric Suraud

  2. Institut für Theoretische Physik, Universität Erlangen, Staudtstraße 7, 91058, Erlangen, Germany

    Paul-Gerhard Reinhard

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  1. Cong-Zhang Gao
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  2. Phuong Mai Dinh
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  3. Paul-Gerhard Reinhard
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  4. Eric Suraud
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Correspondence to Phuong Mai Dinh.

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Gao, CZ., Dinh, P., Reinhard, PG. et al. Ionic thermal effects on photo-electron emission within time-dependent density-functional theory. Eur. Phys. J. D 70, 26 (2016). https://doi.org/10.1140/epjd/e2016-60624-9

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  • DOI: https://doi.org/10.1140/epjd/e2016-60624-9

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