| dc.creator | B?ez-Grez, Rodrigo | |
| dc.creator | Garza, Jorge | |
| dc.creator | V?squez-Espinal, Alejandro | |
| dc.creator | Osorio, Edison | |
| dc.creator | Rabanal-Le?n, Walter A. | |
| dc.creator | Ya?ez, Osvaldo | |
| dc.creator | Tiznado, William | |
| dc.date | 2019-11-27T22:13:40Z | |
| dc.date | 2019-11-27T22:13:40Z | |
| dc.date | 2019-07-09 | |
| dc.date.accessioned | 2023-08-31T19:21:43Z | |
| dc.date.available | 2023-08-31T19:21:43Z | |
| dc.identifier | Exploring 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.identifier | 0020-1669 | |
| dc.identifier | https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b01206 | |
| dc.identifier.uri | https://repositorioslatinoamericanos.uchile.cl/handle/2250/8557347 | |
| dc.description | 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. | |
| dc.language | en | |
| dc.publisher | Inorganic Chemistry | |
| dc.subject | Trimetallic Deltahedral Atomic clusters | |
| dc.subject | Building blocks for create nanomaterials | |
| dc.subject | Potential energy surface studies on Sn/Ge/Bi compounds | |
| dc.title | Exploring the Potential Energy Surface of Trimetallic Deltahedral Zintl Ions: Lowest-Energy [Sn6Ge2Bi]3? and [(Sn6Ge2Bi)2]4? Structures | |
| dc.type | Article | |
