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First principles study of the electronic and magnetic structures and bonding properties of UCoC2 ternary, characteristic of C-C units
hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
dc.contributor.author | MATAR, Samir F. | |
dc.date.issued | 2013 | |
dc.identifier.issn | 1293-2558 | |
dc.description.abstractEn | The electronic structure of UCoC2, a di-carbide with the C-C units is examined from ab initio with an assessment of the properties of chemical bonding. The energy-volume equation of state shows large anisotropy effects due to C-C alignment along tetragonal c-axis leading to high linear incompressibility. Relevant features of selective bonding of uranium and cobalt with carbon at two different Wyckoff sites and strong C-C interactions are remarkable. The vibrational frequencies for C⋯C stretching modes indicate closer behavior to aliphatic C-C rather than Cdouble bond; length as m-dashC double bond. A ferromagnetic ground state is proposed from the calculations. | |
dc.language.iso | en | |
dc.publisher | Elsevier | |
dc.title.en | First principles study of the electronic and magnetic structures and bonding properties of UCoC2 ternary, characteristic of C-C units | |
dc.type | Article de revue | |
dc.identifier.doi | 10.1016/j.solidstatesciences.2012.12.003 | |
dc.subject.hal | Chimie/Matériaux | |
bordeaux.journal | Solid State Sciences | |
bordeaux.page | 128-133 | |
bordeaux.volume | 17 | |
bordeaux.peerReviewed | oui | |
hal.identifier | hal-00785221 | |
hal.version | 1 | |
hal.popular | non | |
hal.audience | Internationale | |
hal.origin.link | https://hal.archives-ouvertes.fr//hal-00785221v1 | |
bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Solid%20State%20Sciences&rft.date=2013&rft.volume=17&rft.spage=128-133&rft.epage=128-133&rft.eissn=1293-2558&rft.issn=1293-2558&rft.au=MATAR,%20Samir%20F.&rft.genre=article |
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