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Light elements-induced iono-covalent character in MgH2: An ab-initio approach

hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
dc.date.issued2013
dc.identifier.issn0927-0256
dc.description.abstractEnThe overall large ionic character of MgH2 is reduced by inserting light elements from the first period, B and C, using a trirutile host superstructure. From DFT computations, both elements are found destabilizing to the structure with largely positive cohesive energy with interstitial B and slightly negative cohesive energy with interstitial C. This trend is also observed for low amounts of insertion down to (B,C)0.167MgH2. From the Bader charge analysis the largely ionic character of hydrogen is decreased to an average H−0.37 in the neighborhood of C and H−0.75 for the other hydrogen atoms (resp. H−0.64 and H−0.76 for B insertion). This peculiar behavior should enable enhancing the kinetics of H release for potential applications.
dc.language.isoen
dc.publisherElsevier
dc.title.enLight elements-induced iono-covalent character in MgH2: An ab-initio approach
dc.typeArticle de revue
dc.identifier.doi10.1016/j.commatsci.2012.12.015
dc.subject.halChimie/Matériaux
bordeaux.journalComputational Materials Science
bordeaux.page424-427
bordeaux.volume69
bordeaux.peerReviewedoui
hal.identifierhal-00777813
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00777813v1
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