Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.12313/1620
Title: Exploring the Potential Energy Surface of Trimetallic Deltahedral Zintl Ions: Lowest-Energy [Sn6Ge2Bi]3– and [(Sn6Ge2Bi)2]4– Structures
Authors: Báez-Grez, Rodrigo
Garza, Jorge
Vásquez-Espinal, Alejandro
Osorio, Edison
Rabanal-León, Walter A.
Yañez, Osvaldo
Tiznado, William
Keywords: Trimetallic Deltahedral Atomic clusters
Building blocks for create nanomaterials
Potential energy surface studies on Sn/Ge/Bi compounds
Issue Date: 9-Jul-2019
Publisher: Inorganic Chemistry
Citation: Exploring the Potential Energy Surface of Trimetallic Deltahedral Zintl Ions: Lowest-Energy [Sn6Ge2Bi]3– and [(Sn6Ge2Bi)2]4– Structures Rodrigo Báez-Grez, Jorge Garza, Alejandro Vásquez-Espinal, Edison Osorio, Walter A. Rabanal-León, Osvaldo Yañez, and William Tiznado
Abstract: The synthesis and structural characterization of the dimer [(Sn6Ge2Bi)2]4– raise the possibility of obtaining a broad variety of analogous compounds with different Sn/Ge/Bi proportions. Several combinations of nine atoms have been detected by electrospray mass spectrometry as potential assembly units. However, [(Sn6Ge2Bi)2]4– remains as the unique experimentally characterized species in this series. This fact has motivated us to explore its potential energy surface, as well as its monomers’ [Sn6Ge2Bi]3–/2–, in an effort to gain insight into the factors that might be privileging the experimental viability of this species. Our results show that the lowest-energy [Sn6Ge2Bi]3– structure remains in its oxidized product [Sn6Ge2Bi]2–, which corresponds to that identified in the dimer [(Sn6Ge2Bi)2]4–. Additionally, local minima, very close in energy to the lowest-energy monomer, are chiral mixtures that dimerize into diverse structures with a probable energetic cost, making them noncompetitive isomers. Finally, the global minimum of the dimer [(Sn6Ge2Bi)2]4– presents the most stable monomers as assembly units. These results show the importance of considering the simultaneity of all of these conditions for the viability of these types of compounds.
URI: https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b01206
ISSN: 0020-1669
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