Gleditzsch Martin, Pašteka Lukáš F, Götz Daniel A, Shayeghi Armin, Johnston Roy L, Schäfer Rolf
Technische Universität Darmstadt, Eduard-Zintl-Institut, Alarich-Weiss-Straße 8, 64287 Darmstadt, Germany.
Department of Physical and Theoretical Chemistry & Laboratory for Advanced Materials, Faculty of Natural Sciences, Comenius University, Mlynská dolina, Ilkovicova 6, 84215 Bratislava, Slovakia.
Nanoscale. 2019 Jul 21;11(27):12878-12888. doi: 10.1039/c9nr03233a. Epub 2019 Jun 27.
We present molecular beam electric deflection experiments on neutral gold-doped tin clusters. The experimental SnAu (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.
