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Accurate ionization potential of gold anionic clusters from density functional theory and many-body perturbation theory

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Abstract

We present a theoretical study of the ionization potential in small anionic gold clusters, using density functional theory, with and without exact-exchange, and many body perturbation theory, namely the G0W0 approach. We find that G0W0 is the best approach and correctly describes the first ionization potential with an accuracy of about 0.1 eV.

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Authors and Affiliations

  1. Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, 73010, Arnesano (LE), Italy

    Akhilesh Tanwar, Letizia Chiodo & Fabio Della Sala

  2. National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, Via per Arnesano 16, 73100, Lecce, Italy

    Eduardo Fabiano, Paolo Emilio Trevisanutto & Fabio Della Sala

  3. European Theoretical Spectroscopy Facility - ETSF, Louvain-la-Neuve, Belgium

    Letizia Chiodo

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  1. Akhilesh Tanwar
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  2. Eduardo Fabiano
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  3. Paolo Emilio Trevisanutto
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  4. Letizia Chiodo
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  5. Fabio Della Sala
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Correspondence to Eduardo Fabiano.

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Tanwar, A., Fabiano, E., Trevisanutto, P. et al. Accurate ionization potential of gold anionic clusters from density functional theory and many-body perturbation theory. Eur. Phys. J. B 86, 161 (2013). https://doi.org/10.1140/epjb/e2013-40016-5

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