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dc.contributor.authorBáez-Grez, Rodrigo-
dc.contributor.authorGarza, Jorge-
dc.contributor.authorVásquez-Espinal, Alejandro-
dc.contributor.authorOsorio, Edison-
dc.contributor.authorRabanal-León, Walter A.-
dc.contributor.authorYañez, Osvaldo-
dc.contributor.authorTiznado, William-
dc.identifier.citationExploring 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 Tiznadoes_CO
dc.description.abstractThe 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.es_CO
dc.publisherInorganic Chemistryes_CO
dc.subjectTrimetallic Deltahedral Atomic clusterses_CO
dc.subjectBuilding blocks for create nanomaterialses_CO
dc.subjectPotential energy surface studies on Sn/Ge/Bi compoundses_CO
dc.titleExploring the Potential Energy Surface of Trimetallic Deltahedral Zintl Ions: Lowest-Energy [Sn6Ge2Bi]3– and [(Sn6Ge2Bi)2]4– Structureses_CO
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