The structural properties of alkali metal atoms doped noble gas clusters

We present results of optimization of noble gas structures doped with single alkali metal addatom. The structures are of interest especially due to excimer-like character of electronic properties. A similarity was explored between Mason–Schamp potential (describing the metal–noble gas interaction) and the Lennard–Jones potential. We optimized the MmNn–mMmNn–m structures for minimum total energy using the evolutionary technique. It was shown that the results can be presented in the general form of “structural phase diagrams” which allow for fast determination of the expected shape of cluster for a given atomic pair. A special attention is paid to the position of metal addatom in the structure and its possible caging inside the cluster.