Spectroscopic properties of Na clusters embedded in a rare-gas matrix

B. Gervais, E. Giglio, E. Jacquet, A. Ipatov, P.-G. Reinhard, F. Fehrer, and E. Suraud
Phys. Rev. A 71, 015201 – Published 20 January 2005

Abstract

We present a theoretical study of small sodium clusters embedded in a rare-gas matrix. We describe the active electrons of the embedded cluster using a time-dependent density-functional-theory method, while the surrounding polarizable atoms are treated by classical molecular dynamics. We study the spectroscopic properties of Na2 and Na8 embedded in an Ar environment by means of real-time dynamics. It is found that the surrounding material has a strong influence on the optical properties of the embedded Na clusters. Ar polarization and core repulsion act in opposite directions, so that the actual line shift depends crucially on the details of matrix configuration.

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  • Received 30 March 2004

DOI:https://doi.org/10.1103/PhysRevA.71.015201

©2005 American Physical Society

Authors & Affiliations

B. Gervais and E. Giglio

  • CIRIL, rue Claude Bloch BP 5133, F-14070 Caen, Cedex 05, France

E. Jacquet

  • CIRIL, rue Claude Bloch BP 5133, F-14070 Caen, Cedex 05, France and Université de Caen, Esplanade de la Paix, 14032 Caen, Cedex, France

A. Ipatov

  • CIRIL, rue Claude Bloch BP 5133, F-14070 Caen, Cedex 05, France and St. Petersburg Technical University, Polytechnicheskaja 29, 19551, St. Petersburg, Russia

P.-G. Reinhard and F. Fehrer

  • Institut für Theoretische Physik, Universität Erlangen, Staudtstrasse 7, D-91058 Erlangen, Germany

E. Suraud

  • LPQ, Université P. Sabatier, 118 Rtoute de Narbonne, F-31062 Toulouse Cedex, France and Institut für Theoretische Physik, Universität Erlangen, Staudtstrasse 7, D-91058 Erlangen, Germany

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Issue

Vol. 71, Iss. 1 — January 2005

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