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hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorPOUCHARD, Michel
dc.date.issued2013
dc.identifier.issn1293-2558
dc.description.abstractEnA revisit of the early crystal structure determination of rhombohedral ThNF is done using DFT based methods. From full geometry optimizations and energies, an insulating ground state with updated atomic coordinates is identified in better agreement with an iono-covalent chemical picture showing stronger Th-N bonding versus Th-F and d(Th-N) < d(Th-F). A comparison with tetragonal ThNCl homolog is presented.
dc.language.isoen
dc.publisherElsevier
dc.title.enAb initio investigation of the crystal and electronic structures of the nitride fluoride ThNF
dc.typeArticle de revue
dc.identifier.doi10.1016/j.solidstatesciences.2013.01.007
dc.subject.halChimie/Matériaux
bordeaux.journalSolid State Sciences
bordeaux.page123-126
bordeaux.volume18
bordeaux.peerReviewedoui
hal.identifierhal-00805008
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00805008v1
bordeaux.COinSctx_ver=Z39.88-2004&amp;rft_val_fmt=info:ofi/fmt:kev:mtx:journal&amp;rft.jtitle=Solid%20State%20Sciences&amp;rft.date=2013&amp;rft.volume=18&amp;rft.spage=123-126&amp;rft.epage=123-126&amp;rft.eissn=1293-2558&amp;rft.issn=1293-2558&amp;rft.au=MATAR,%20Samir%20F.&amp;POUCHARD,%20Michel&amp;rft.genre=article


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