Structural properties and optical response of Na clusters in Ne, Ar, and Kr matrices

TL;DR

This study investigates how small sodium clusters embedded in neon, argon, or krypton matrices exhibit different structural and optical properties, explained by core repulsion and dipole interactions.

Contribution

It introduces a hierarchical model combining quantum and classical approaches to analyze Na clusters in various rare gas matrices, highlighting matrix-dependent effects.

Findings

Differences in properties are due to core repulsion and dipole attraction.

Matrix type significantly influences the cluster's optical response.

Hierarchical modeling effectively captures the system's behavior.

Abstract

We discuss the structural properties and optical response of a small Na cluster inside rare gas (RG) matrices of Ne, Ar, or Kr atoms. The mixed systems are described with a hierarchical model, treating the cluster at a quantum mechanical level and the matrix atoms classically in terms of their positions and polarizations. We pay special attention to the differences caused by the different matrix types. These differences can be explained by the interplay of core repulsion and dipole attraction in the interaction between the cluster electrons and the RG atoms.