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| DOI | 10.1039/D3CP00128H | ||||
| Año | 2023 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
DFT calculations were performed to study the effect on energetic and magnetic stability when clusters with up to 24 lithium atoms were doped with one and two atoms of yttrium. In this, the effect of the charge was considered. As a result, some stable structures were identified as possible magnetic superatoms, among them, the YLi12+ cluster with an icosahedron geometry with a spin magnetic moment of 4 bohr magnetons. The participation of yttrium in the electron density of the unpaired electrons providing magnetism in clusters was corroborated at the level of a density of states (DOS) calculation and a spin density calculation. In particular, in the Y2Li12+ superatom, it was found that the encapsulated yttrium atom participates with 35.02% and the second yttrium atom with 15.04%. These percentages, with a contribution from p orbitals, but to a greater extent by d orbitals. The complementation to these percentages is due to the participation of the s and p orbitals of the lithium atoms. In general, doping with a second yttrium atom allowed to obtain a greater amount of high magnetic moments, and considering charged clusters allowed to obtain also high magnetic moments.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Gonzalez-Ramirez, Henry Nicole | - |
Univ Colima - México
Universidad de Colima - México |
| 2 | Silos Vega, Héctor Xólotl | Hombre |
Univ Colima - México
Universidad de Colima - México |
| 3 | Gomez-Sandoval, Z. | Hombre |
Univ Colima - México
Universidad de Colima - México |
| 4 | Flores-Moreno, Roberto | - |
Univ Guadalajara - México
Universidad de Guadalajara - México |
| 5 | OSORIO-DURANGO, EDISON JAVIER | Hombre |
Univ Amer - Chile
Universidad de Las Américas, Chile - Chile |
| 6 | Pineda-Urbina, K. | - |
Univ Colima - México
Universidad de Colima - México |
| 7 | Mojica-Sanchez, Juan Pablo | - |
Tecnol Nacl Mexico - México
Tecnológico Nacional de México - México |
| 8 | Flores-Alvarez, Jose Manuel | Hombre |
Univ Colima - México
Universidad de Colima - México |
| Fuente |
|---|
| CONACYT |
| Consejo Nacional de Ciencia y Tecnología |
| University of Guadalajara |
| Instituto Tecnológico y de Estudios Superiores de Occidente, Universidad Jesuita de Guadalajara |
| CONACYT postdoctoral fellowship |
| Agradecimiento |
|---|
| H. N. G. R., Z. G. S., and R. F. M. gratefully acknowledge CPU time provided by Centro de Analisis de Datos y Supercomputo (CADS) from the University of Guadalajara. H. N. G. R. gratefully acknowledges the CONACYT postdoctoral fellowship (CVU: 373363, 2021). H. X. S. V. gratefully acknowledges a PhD scholarship from CONACYT (Grant no. 783395). |
| H. N. G. R., Z. G. S., and R. F. M. gratefully acknowledge CPU time provided by Centro de Análisis de Datos y Supercómputo (CADS) from the University of Guadalajara. H. N. G. R. gratefully acknowledges the CONACYT postdoctoral fellowship (CVU: 373363, 2021). H. X. S. V. gratefully acknowledges a PhD scholarship from CONACYT (Grant no. 783395). |