dc.contributor.author |
Molina, B |
|
dc.contributor.author |
Calles, A |
|
dc.contributor.author |
Soto, J |
|
dc.date.accessioned |
2011-01-22T10:28:47Z |
|
dc.date.available |
2011-01-22T10:28:47Z |
|
dc.date.issued |
2009 |
|
dc.identifier.issn |
1434-6060 |
|
dc.identifier.uri |
http://hdl.handle.net/11154/939 |
|
dc.description.abstract |
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. |
en_US |
dc.language.iso |
en |
en_US |
dc.title |
Competition between Jahn-Teller effect and spin-orbit coupling in T-d Au-20 (+/-gamma), gamma=1,2,3 |
en_US |
dc.type |
Article |
en_US |
dc.identifier.idprometeo |
648 |
|
dc.identifier.doi |
10.1140/epjd/e2009-00017-9 |
|
dc.source.novolpages |
51(2):225-231 |
|
dc.subject.wos |
Physics, Atomic, Molecular & Chemical |
|
dc.description.index |
WoS: SCI, SSCI o AHCI |
|
dc.relation.journal |
European Physical Journal D |
|