Unusual bonding & electronic structure
Some compounds exhibit exotic chemical bonding features which might lead to extraordinary chemical properties, including high stability or unexpected geometries. We study such compounds utilizing a variety of state-of-the-art computational methods. Our goal is to elucidate the mechanisms driving their behavior and leverage this understanding to design novel materials.
Selected Publications
Unveiling the electronic origin of lanthanide based Metal Organic Framework with ideal spin filtering capacity
Communications Physics, 2024 , 7 (1) , 158
DOI
BibTeX
BibTeX
@article{unveiling-the-electronic-origin-of-lanthanide-based-metal-organic-framework-with-ideal-spin-filtering-capacity,
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},
journal = {Communications Physics},
year = {2024},
volume = {7},
number = {1},
pages = {158},
doi = {10.1038/s42005-024-01651-4},
url = {https://doi.org/10.1038/s42005-024-01651-4},
}
Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene
Chemical Science, 2024 , 15 (16) , 6151-6159
DOI
BibTeX
BibTeX
@article{deciphering-the-chemical-bonding-of-the-trivalent-oxygen-atom-in-oxygen-doped-graphene,
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},
journal = {Chemical Science},
year = {2024},
volume = {15},
number = {16},
pages = {6151-6159},
doi = {10.1039/d4sc00142g},
url = {https://doi.org/10.1039/d4sc00142g},
}
Second-Row Transition-Metal Doping of (ZniSi), i = 12, 16 Nanoclusters: Structural and Magnetic Properties
Computation, 2013 , 1 (3) , 31-45
DOI
BibTeX
BibTeX
@article{second-row-transition-metal-doping-of-znisi-i--12-16-nanoclusters-structural-and-magnetic-properties,
title = {Second-Row Transition-Metal Doping of (ZniSi), i = 12, 16 Nanoclusters: Structural and Magnetic Properties},
author = {Elisa Jimenez-Izal and Jon Matxain and Mario Piris and Jesus Ugalde},
journal = {Computation},
year = {2013},
volume = {1},
number = {3},
pages = {31-45},
doi = {10.3390/computation1030031},
url = {https://doi.org/10.3390/computation1030031},
}