Ionic thermal effects on photo-electron emission within time-dependent density-functional theory Topical Issue: Atomic Cluster Collisions (7th International Symposium) G. Delgado Barrio, A. Solov'Yov, P. Villarreal and R. Prosmiti

Gao CZ, Dinh PM, Reinhard PG, Suraud E (2016)

Publication Type: Journal article

Publication year: 2016

Journal

European Physical Journal D EDP Sciences: EPJ

Book Volume: 70

Article Number: 26

Journal Issue: 2

DOI: 10.1140/epjd/e2016-60624-9

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.

Authors with CRIS profile

Paul-Gerhard Reinhard Naturwissenschaftliche Fakultät

Involved external institutions

Université Toulouse III - Paul Sabatier FR France (FR)

How to cite

APA:

Gao, C.Z., Dinh, P.M., Reinhard, P.-G., & Suraud, E. (2016). Ionic thermal effects on photo-electron emission within time-dependent density-functional theory Topical Issue: Atomic Cluster Collisions (7th International Symposium) G. Delgado Barrio, A. Solov'Yov, P. Villarreal and R. Prosmiti. European Physical Journal D, 70(2). https://doi.org/10.1140/epjd/e2016-60624-9

MLA:

Gao, Cong Zhang, et al. "Ionic thermal effects on photo-electron emission within time-dependent density-functional theory Topical Issue: Atomic Cluster Collisions (7th International Symposium) G. Delgado Barrio, A. Solov'Yov, P. Villarreal and R. Prosmiti." European Physical Journal D 70.2 (2016).

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