Gold doping of tin clusters: exo- vs. endohedral complexes

Nanoscale. 2019 Jul 21;11(27):12878-12888. doi: 10.1039/c9nr03233a. Epub 2019 Jun 27.

Abstract

We present molecular beam electric deflection experiments on neutral gold-doped tin clusters. The experimental SnNAu (N = 6-16) cluster beam profiles are interpreted by means of classical trajectory simulations supplied, with cluster structures generated by a genetic algorithm based on density functional theory. The combined experimental and theoretical analysis confirms that at least nine tin atoms are necessary to form a cage that is capable of encapsulating a gold atom, with high symmetry only marginally distorted by the gold atom. Two-component DFT calculations reveal that for some clusters spin-orbit effects are necessary to properly describe these species. Partial charge analysis methods predict the presence of charge transfer effects from the tin host to the dopant, resulting in a negatively charged gold atom.