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hal.structure.identifierInstitut für Anorganische Chemie
dc.contributor.authorWEIHRICH, Richard
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.authorBETRANHANDY, Emmanuel
hal.structure.identifierInstitut für Physik
dc.contributor.authorEYERT, Volker
dc.date.issued2003
dc.identifier.issn1293-2558
dc.description.abstractEnA hypothetical CN2 structure was investigated as a model to study the release of N2 from the octahedral hole of 3D carbon based ultra hard compounds, which is the most important drawback in the attempts to synthesize ultra hard compounds like C3N4 and C11N4. Full structure relaxations using DFT methods led to a structure at the energy minimum showing a significantly enlarged N---N distance of 1.34 Å compared to the molecular N2 (1.09 Å). While for small volume changes a high hardness for CN2 of 405 GPa is calculated, we found that enlargements of the cell constant lead to the release of N2 that could be followed calculating the ELF and the charge transfer within the AIM theory. The whole procedure simulates an inverted “harpoon mechanism.
dc.language.isoen
dc.publisherElsevier
dc.subject.enCarbon nitrides
dc.subject.enDFT
dc.subject.enHigh bulk modulus
dc.subject.enELF
dc.title.enA model study for the breaking of N2 from CNx within DFT
dc.typeArticle de revue
dc.identifier.doi10.1016/S1293-2558(03)00057-8
dc.subject.halChimie/Matériaux
bordeaux.journalSolid State Sciences
bordeaux.page701-703
bordeaux.volume5
bordeaux.issue5
bordeaux.peerReviewedoui
hal.identifierhal-00238513
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00238513v1
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