Unveiling the electronic origin of lanthanide based Metal Organic Framework with ideal spin filtering capacity

Autor: Xuban Gastearena, Jesus M. Ugalde, German E. Pieslinger, Eider San Sebastian, Elisa Jimenez-Izal

Publikováno v: Communications Physics, Vol 7, Iss 1, Pp 1-6 (2024)

Abstract Recently, a three dimensional metal-organic framework (MOF) based on Dy(III) and the L-tartrate ligand was experimentally shown to exhibit a spin polarization (SP) power of 100% at room temperature. The material’s spin filtering ability wa

Externí odkaz: https://doaj.org/article/6144390ececc40b38513fcd2704900b6

Second-Row Transition-Metal Doping of (ZniSi), i = 12, 16 Nanoclusters: Structural and Magnetic Properties

Autor: Elisa Jimenez-Izal, Jon M. Matxain, Mario Piris, Jesus M. Ugalde

Publikováno v: Computation, Vol 1, Iss 3, Pp 31-45 (2013)

TM@ZniSi nanoclusters have been characterized by means of the Density Functional Theory, in which Transition Metal (TM) stands from Y to Cd, and i = 12 and 16. These two nanoclusters have been chosen owing to their highly spheroidal shape which allow

Externí odkaz: https://doaj.org/article/99eb44563e4d4cceb887cea0a1ab8abc

Unraveling the effects of Fe and Mn promoters on the tungstated zirconia catalyst: A DFT study

Autor: Karina G. Madrigal-Carrillo, Juan I. Rodríguez, Martha L. Hernández-Pichardo, Elisa Jimenez-Izal

Periodic DFT calculations are performed to unravel the effect of the incorporation of Fe and Mn into the tung-stated zirconia catalyst, (WO3)x/ZrO2 (x = 1,3), in their electronic, geometric, and catalytic properties. Our results suggest that both Mn

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5aac432cd2c26bfb63669df471a891bb
http://hdl.handle.net/10810/58514

Role of Dispersion Interactions in Endohedral TM@(ZnS)12 Structures

Autor: Iker Ortiz de Luzuriaga, Jon M. Matxain, Elisa Jimenez-Izal, Eloy Ramos-Cordoba

Publikováno v: ACS Omega
Addi. Archivo Digital para la Docencia y la Investigación
Universidad de Cantabria (UC)
ACS Omega, Vol 6, Iss 25, Pp 16612-16622 (2021)
instname

Role of dispersion interactions in Endohedral TM@(ZnS)(12) structures [EN] II−VI semiconducting materials are gaining attention due to their optoelectronic properties. Moreover, the addition of transition metals, TMs, might give them magnetic prope

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a7aa6730dca32dd8de815552ec52d8e
http://europepmc.org/articles/PMC8246693

Does the composition in PtGe clusters play any role in fighting CO poisoning?

Autor: Jose M. Mercero, Elisa Jimenez-Izal, Andoni Ugartemendia Biurrun, Abel De Cózar

Publikováno v: The Journal of chemical physics. 156(17)

The high catalytic activity of Pt is accompanied by a high affinity for CO, making it extremely susceptible to poisoning. Such CO poisoning limits the use of proton exchange membrane fuel cells. In this work, using global minima search techniques and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::46733ca71848f7fe2fc078622cb0dd71
https://pubmed.ncbi.nlm.nih.gov/35649826