Please use this identifier to cite or link to this item:
Full metadata record
|dc.contributor.author||Rabanal-León, Walter A.||-|
|dc.identifier.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||es_CO|
|dc.description.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.||es_CO|
|dc.subject||Trimetallic Deltahedral Atomic clusters||es_CO|
|dc.subject||Building blocks for create nanomaterials||es_CO|
|dc.subject||Potential energy surface studies on Sn/Ge/Bi compounds||es_CO|
|dc.title||Exploring the Potential Energy Surface of Trimetallic Deltahedral Zintl Ions: Lowest-Energy [Sn6Ge2Bi]3– and [(Sn6Ge2Bi)2]4– Structures||es_CO|
|Appears in Collections:||Artículos|
Files in This Item:
There are no files associated with this item.
Items in Repository are protected by copyright, with all rights reserved, unless otherwise indicated.