dc.creatorB?ez-Grez, Rodrigo
dc.creatorGarza, Jorge
dc.creatorV?squez-Espinal, Alejandro
dc.creatorOsorio, Edison
dc.creatorRabanal-Le?n, Walter A.
dc.creatorYa?ez, Osvaldo
dc.creatorTiznado, William
dc.date2019-11-27T22:13:40Z
dc.date2019-11-27T22:13:40Z
dc.date2019-07-09
dc.date.accessioned2023-08-31T19:21:43Z
dc.date.available2023-08-31T19:21:43Z
dc.identifierExploring the Potential Energy Surface of Trimetallic Deltahedral Zintl Ions: Lowest-Energy [Sn6Ge2Bi]3? and [(Sn6Ge2Bi)2]4? Structures Rodrigo B?ez-Grez, Jorge Garza, Alejandro V?squez-Espinal, Edison Osorio, Walter A. Rabanal-Le?n, Osvaldo Ya?ez, and William Tiznado
dc.identifier0020-1669
dc.identifierhttps://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b01206
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/8557347
dc.descriptionThe 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.
dc.languageen
dc.publisherInorganic Chemistry
dc.subjectTrimetallic Deltahedral Atomic clusters
dc.subjectBuilding blocks for create nanomaterials
dc.subjectPotential energy surface studies on Sn/Ge/Bi compounds
dc.titleExploring the Potential Energy Surface of Trimetallic Deltahedral Zintl Ions: Lowest-Energy [Sn6Ge2Bi]3? and [(Sn6Ge2Bi)2]4? Structures
dc.typeArticle


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