First principles investigations of the hydrogenation effects on the electronic structure and the chemical bonding of CeIrAl
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Faculté des Sciences et de Génie Informatique | |
| dc.contributor.author | AL ALAM, Adel F. | |
| hal.structure.identifier | Laboratoire de Chimie Physique des Matériaux [LCPM] | |
| dc.contributor.author | NAKHL, Michel | |
| hal.structure.identifier | Institut für Anorganische und Analytische Chemie | |
| dc.contributor.author | PÖTTGEN, Rainer | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | CHEVALIER, Bernard | |
| hal.structure.identifier | Faculté des Sciences et de Génie Informatique | |
| dc.contributor.author | OUAÏNI, Naïm | |
| dc.date.issued | 2011 | |
| dc.identifier.issn | 1293-2558 | |
| dc.description.abstractEn | Hydrogenation of CeIrAl, leading to CeIrAlH<sub>2</sub>, induces both changes of the crystal and electronic structure that we address within the density functional theory. The ab initio positioning of hydrogen leads to its coordination within Ce<sub>3</sub>Ir tetrahedra and allows reproducing and interpreting the experimental findings of a Ce valence change from intermediate to trivalent in CeIrAlH<sub>2</sub> through the bonding of hydrogen with Ce and Ir. From Bader analysis of the charge density, hydrogen carries a charge of −0.39 and is found from energy differences to be weakly and covalently bonded in the intermetallic substructure. The results allow assessing the reversibility of hydrogen absorption/desorption in CeIrAl. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.subject.en | Hydrogen | |
| dc.subject.en | Intermetallics | |
| dc.subject.en | DFT | |
| dc.subject.en | Chemical bonding | |
| dc.subject.en | Electronic structures | |
| dc.subject.en | Bader | |
| dc.title.en | First principles investigations of the hydrogenation effects on the electronic structure and the chemical bonding of CeIrAl | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.solidstatesciences.2011.06.021 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Solid State Sciences | |
| bordeaux.page | 1704-1708 | |
| bordeaux.volume | 13 | |
| bordeaux.issue | 9 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00618393 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00618393v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Solid%20State%20Sciences&rft.date=2011&rft.volume=13&rft.issue=9&rft.spage=1704-1708&rft.epage=1704-1708&rft.eissn=1293-2558&rft.issn=1293-2558&rft.au=MATAR,%20Samir%20F.&AL%20ALAM,%20Adel%20F.&NAKHL,%20Michel&P%C3%96TTGEN,%20Rainer&CHEVALIER,%20Bernard&rft.genre=article |
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