2.
Ugartemendia, Andoni; Casademont-Reig, Irene; Zhao, Lili; Zhang, Zuxian; Frenking, Gernot; Ugalde, Jesus M.; Garcia-Lekue, Aran; Jimenez-Izal, Elisa
Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene Journal Article
In: Chem. Sci., vol. 15, no. 16, pp. 6151–6159, 2024, ISSN: 2041-6539.
Abstract | Links | BibTeX | Tags: MatCat-ExMat
@article{Ugartemendia2024b,
title = {Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene},
author = {Andoni Ugartemendia and Irene Casademont-Reig and Lili Zhao and Zuxian Zhang and Gernot Frenking and Jesus M. Ugalde and Aran Garcia-Lekue and Elisa Jimenez-Izal},
doi = {10.1039/d4sc00142g},
issn = {2041-6539},
year = {2024},
date = {2024-04-24},
urldate = {2024-04-24},
journal = {Chem. Sci.},
volume = {15},
number = {16},
pages = {6151--6159},
publisher = {Royal Society of Chemistry (RSC)},
abstract = {<jats:p>The recently observed tricoordinated oxygen embedded in graphene is theoretically explored. Using a variety of state-of-the-art methods the factors influencing the stabilization of trivalent oxygen are deciphered.</jats:p>},
keywords = {MatCat-ExMat},
pubstate = {published},
tppubtype = {article}
}
<jats:p>The recently observed tricoordinated oxygen embedded in graphene is theoretically explored. Using a variety of state-of-the-art methods the factors influencing the stabilization of trivalent oxygen are deciphered.</jats:p>
1.
Gastearena, Xuban; Ugalde, Jesus M.; Pieslinger, German E.; Sebastian, Eider San; Jimenez-Izal, Elisa
Unveiling the electronic origin of lanthanide based Metal Organic Framework with ideal spin filtering capacity Journal Article
In: Commun Phys, vol. 7, no. 1, 2024, ISSN: 2399-3650.
Abstract | Links | BibTeX | Tags: MatCat-ExMat
@article{Gastearena2024,
title = {Unveiling the electronic origin of lanthanide based Metal Organic Framework with ideal spin filtering capacity},
author = {Xuban Gastearena and Jesus M. Ugalde and German E. Pieslinger and Eider San Sebastian and Elisa Jimenez-Izal},
doi = {10.1038/s42005-024-01651-4},
issn = {2399-3650},
year = {2024},
date = {2024-02-13},
urldate = {2024-02-13},
journal = {Commun Phys},
volume = {7},
number = {1},
publisher = {Springer Science and Business Media LLC},
abstract = {<jats:title>Abstract</jats:title><jats:p>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 was ascribed to the chiral-induced spin selectivity (CISS) effect. In this work, we computationally characterize the electronic structure of this MOF, revealing that the high SP of the material is linked to the asymmetric arrangement, around the Fermi level, of the alpha- and beta-spin electron states arising from the 4f-states of the lanthanide Dy atom, which results in two different conduction channels (band gaps) for each spin state. Based on the understanding gathered in this work, we propose that the substitution of the hydroxyl groups of the ligand by mercaptan groups should boost the electrical conductivity, while retaining the spin filtering power of the material.</jats:p>},
keywords = {MatCat-ExMat},
pubstate = {published},
tppubtype = {article}
}
<jats:title>Abstract</jats:title><jats:p>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 was ascribed to the chiral-induced spin selectivity (CISS) effect. In this work, we computationally characterize the electronic structure of this MOF, revealing that the high SP of the material is linked to the asymmetric arrangement, around the Fermi level, of the alpha- and beta-spin electron states arising from the 4f-states of the lanthanide Dy atom, which results in two different conduction channels (band gaps) for each spin state. Based on the understanding gathered in this work, we propose that the substitution of the hydroxyl groups of the ligand by mercaptan groups should boost the electrical conductivity, while retaining the spin filtering power of the material.</jats:p>