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A: Fachverband Atomphysik

A 38: Poster: Atomic clusters (with MO)

A 38.3: Poster

Donnerstag, 21. März 2013, 16:00–18:30, Empore Lichthof

Multiply charged sodium cluster anions in density functional theory — •Franziska Reimann, Thomas Keil, and Dieter Bauer — Institut für Physik, Universität Rostock, 18051 Rostock

Multiply charged cluster anions are prime examples of highly correlated finite systems that can be studied as a function of the cluster size. The subject of this work is to investigate the "existence" of multiply negatively charged sodium clusters at various levels of density functional theory. It is well known that the exchange-only local spin-density approximation does not allow for, e.g., Na⁻. However, we find that cluster anions exist even in that simplest of all approximations to the exchange-correlation potential, although for overestimated cluster sizes only. Taking self-interaction into account improves the results. We compare with previous theoretical work [1] and, where available, with experiments. The ultimate goal is to simulate the correlated emission of the surplus electrons after photoexcitation [2], using time-dependent density functional theory.

[1] C. Yannouleas and Uzi Landman, Phys. Rev. B 48, 8376 (1993).

[2] A. Herlert and L. Schweikhard, New J. Phys. 14, 055015 (2012).