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