Competition between Jahn-Teller effect and spin-orbit coupling in T-d Au-20 (+/-gamma), gamma=1,2,3
In this work we explored the competition between spin-orbit and Jahn-Teller effects as decisive influences in the ground states of the T-d Au-20 (+/-gamma) (gamma=1,2,3). All our electronic calculations were based in the relativistic density functional theory in the zeroth-order regular approximatio...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2009 |
| País: | México |
| Institución: | Universidad Nacional Autónoma de México |
| Repositorio: | Sistema de Información de la Facultad de Ciencias, UNAM |
| OAI Identifier: | oai:repositorio.fciencias.unam.mx:11154/939 |
| Acceso en línea: | http://hdl.handle.net/11154/939 |
| Access Level: | acceso abierto |
| Palabra clave: | Physics, Atomic, Molecular & Chemical |
| Sumario: | In this work we explored the competition between spin-orbit and Jahn-Teller effects as decisive influences in the ground states of the T-d Au-20 (+/-gamma) (gamma=1,2,3). All our electronic calculations were based in the relativistic density functional theory in the zeroth-order regular approximation (ZORA) to the Dirac equation. Calculations were done in both versions of ZORA: scalar relativistic and full-relativistic including the spin-orbit interaction. We concluded that for the Au-20 (-3) ion is necessary to use a full-relativistic theory in order to predict a symmetry-lowering from tetrahedral. We predict a trigonal C-3v isomeric form for this trianion due to a Jahn-Teller distortion of its parent T-d. For the rest of ions we found a tendency to conserve their pristine tetrahedral configurations. In these cases we found one of both possibilities: a quenching of the vibronic interaction by spin-orbit coupling or simply a weak Jahn-Teller effect which is not enough to distort appreciably the cluster. |
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