Eur. Phys. J. D 21, 315-322 (2002)
https://doi.org/10.1140/epjd/e2002-00204-2

DFT studies of ionic vibrations in Na clusters

¹ Institut für Theoretische Physik, Universität Erlangen, Staudtstrasse 7, 91058 Erlangen, Germany
² Laboratoire de Physique Quantique, Université Paul Sabatier, 118 route de Narbonne, 31062 Toulouse Cedex, France

Corresponding author: ^a suraud@irsamc.ups-tlse.fr

Received: 23 July 2001
Revised: 5 July 2002
Published online: 8 October 2002

Abstract

We use time-dependent density functional theory coupled to molecular dynamics for ionic motion to compute the spectra of ionic vibrations in small Na clusters. Comparison with results from the distance dependent tight-binding approach shows good agreement between these two very different methods. We discuss the evolution of the spectra with cluster size and charge and the impact of ionic vibrations on the optical response.