Gold doping of tin clusters: exo- vs. endohedral complexes
Source abstract
Abstract
Au (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.
Source: openalex_inverted_index · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Advanced Chemical Physics Studies · Molecular Junctions and Nanostructures · Surface Chemistry and Catalysis
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Technische Universität Darmstadt
Eduard-Zintl-Institut
64287 Darmstadt
Germany
Department of Physical and Theoretical Chemistry & Laboratory for Advanced Materials
Faculty of Natural Sciences
Comenius University
84215 Bratislava
Slovakia
Vienna Center for Quantum Science and Technology (VCQ)
Faculty of Physics
University of Vienna
A-1090 Vienna
Austria
School of Chemistry
University of Birmingham
Birmingham B15 2TT
UK
Funding
Deutsche Forschungsgemeinschaft · Engineering and Physical Sciences Research Council · Agentúra na Podporu Výskumu a Vývoja · Austrian Science Fund
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