Electronic structure and bonding of the hydrides Mg3TH7 (T = Mn, Re) from first principles
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Laboratoire de Chimie Physique des Matériaux [LCPM] | |
| dc.contributor.author | NAKHL, Michel | |
| hal.structure.identifier | Laboratoire de Chimie Physique des Matériaux [LCPM] | |
| dc.contributor.author | ZAKHOUR, Mirvat | |
| dc.date.issued | 2012 | |
| dc.identifier.issn | 1293-2558 | |
| dc.description.abstractEn | From pseudo-potentials and all-electrons computations within density functional theory, desorption energies within range of MgH2 and covalent like hydrogenated intermetallic compounds are identified for hydrogen rich Mg3TH7, (T = Mn, Re). The rhenium based compound is found with a lower desorption energy which has been quantified from the analysis of the Bader charges within the {TH6}5- complex anion as related with a decreasingly ionic charge on hydrogen from Mn to Re. The electronic densities of states show insulating compounds in agreement with literature relevant to this class of salt-like hydrides with a larger band gap for the Re compound. From chemical bonding analyses stronger Mn-H bonding versus Re-H is identified in agreement with desorption energies magnitudes favoring Mg3ReH7. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.subject.en | Hydrogen | |
| dc.subject.en | Salt-like hydrides | |
| dc.subject.en | DFT | |
| dc.subject.en | Chemical bonding | |
| dc.subject.en | Electronicstructures | |
| dc.subject.en | Bader charge | |
| dc.title.en | Electronic structure and bonding of the hydrides Mg3TH7 (T = Mn, Re) from first principles | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.solidstatesciences.2012.03.001 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Solid State Sciences | |
| bordeaux.page | 639-643 | |
| bordeaux.volume | 14 | |
| bordeaux.issue | 5 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00688044 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00688044v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Solid%20State%20Sciences&rft.date=2012&rft.volume=14&rft.issue=5&rft.spage=639-643&rft.epage=639-643&rft.eissn=1293-2558&rft.issn=1293-2558&rft.au=MATAR,%20Samir%20F.&NAKHL,%20Michel&ZAKHOUR,%20Mirvat&rft.genre=article |
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