Author | dc.contributor.author | Castro Álvarez, Alejandro | |
Author | dc.contributor.author | Gil Sánchez, Yolimar | |
Author | dc.contributor.author | Llanos, Leonel | |
Author | dc.contributor.author | Aravena, Daniel | |
Admission date | dc.date.accessioned | 2020-11-17T19:15:59Z | |
Available date | dc.date.available | 2020-11-17T19:15:59Z | |
Publication date | dc.date.issued | 2020 | |
Cita de ítem | dc.identifier.citation | Inorganic Chemistry Frontiers 7 (2020): 2478-2486 | es_ES |
Identifier | dc.identifier.other | 10.1039/d0qi00487a | |
Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/177773 | |
Abstract | dc.description.abstract | The current figure of merit to evaluate Single Molecule Magnet (SMM) performance is the blocking
temperature (T-B). The best SMMs showT(B)values close to liquid nitrogen boiling point (77 K) while
their Orbach effective demagnetization barriers (U-eff) are significantly larger, exceeding 2000 K in
some cases. As current high performance SMMs approach the axial limit, new strategies to suppress
demagnetization by vibrational tuning have been suggested. In this article, we analyse a set of 17 current
high performance SMMs to identify which demagnetization mechanism is limiting the blocking
temperature. For the best systems (T-B> 50 K), the limiting mechanism is thermally assisted tunneling
and the blocking temperature will depend on the exponential parametersU(eff)and tau(0). Strategies
focusing on Raman (vibrational) suppression are expected to have a limited effect for this group. In
contrast, systems with lower blocking temperatures (T-B< 50 K) would benefit from such strategies,
although they are not expected to surpass current recordT(B)values. The Orbach limit for the blocking
temperature can be conveniently estimated usingab initioCASSCF methods. Finally, a recent proposal
for a hypothetical high performance SMM is analysed under the presented framework, showing its
potential to improve record blocking temperatures. | es_ES |
Patrocinador | dc.description.sponsorship | Comision Nacional de Investigacion Cientifica y Tecnologica
(CONICYT)
CONICYT FONDECYT
1170524
National Agency for Research and Development (ANID) 21170520
21180269
NLHPC ECM-02
Universidad de Santiago de Chile, Usach, Project DICYT 021942AP-PAP | es_ES |
Lenguage | dc.language.iso | en | es_ES |
Publisher | dc.publisher | Royal Society of Chemistry | es_ES |
Source | dc.source | Inorganic Chemistry Frontiers | es_ES |
Keywords | dc.subject | Energy barriers | es_ES |
Keywords | dc.subject | Basis-sets | es_ES |
Keywords | dc.subject | Anisotropy | es_ES |
Keywords | dc.subject | Origin | es_ES |
Título | dc.title | High performance single-molecule magnets, Orbach or Raman relaxation suppression? | es_ES |
Document type | dc.type | Artículo de revista | es_ES |
dcterms.accessRights | dcterms.accessRights | Acceso a solo metadatos | es_ES |
Cataloguer | uchile.catalogador | apc | es_ES |
Indexation | uchile.index | Artículo de publicación ISI | |
Indexation | uchile.index | Artículo de publicación SCOPUS | |