Ab initio investigations of the electronic structures and chemical bonding in LiCo6P4 and Li2Co12P7
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Faculté des Sciences et de Génie Informatique | |
| dc.contributor.author | AL ALAM, Adel F. | |
| hal.structure.identifier | Faculté des Sciences et de Génie Informatique | |
| dc.contributor.author | OUAÏNI, Naïm | |
| hal.structure.identifier | Institut für Anorganische und Analytische Chemie | |
| dc.contributor.author | PÖTTGEN, Rainer | |
| dc.date.issued | 2013 | |
| dc.identifier.issn | 0022-4596 | |
| dc.description.abstractEn | The electronic structures of the metal-rich phosphides LiCo6P4 and Li2Co12P7 were studied by DFT calculations. Both phosphides consist of three-dimensional [Co6P4] and [Co12P7] polyanionic networks which leave hexagonal channels for the lithium atoms. COOP data show strong Co-P and Co-Co bonding within the polyanions. The lithium atoms have trigonal prismatic phosphorus coordination. Total energy calculations indicate stability upon de-lithiation towards the Co6P4 and Co12P7 substructures. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.subject.en | Phosphides | |
| dc.subject.en | Lithium mobility | |
| dc.subject.en | DFT calculations | |
| dc.subject.en | COOP | |
| dc.title.en | Ab initio investigations of the electronic structures and chemical bonding in LiCo6P4 and Li2Co12P7 | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.jssc.2013.03.032 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Journal of Solid State Chemistry | |
| bordeaux.page | 227-233 | |
| bordeaux.volume | 202 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00819107 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00819107v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal%20of%20Solid%20State%20Chemistry&rft.date=2013&rft.volume=202&rft.spage=227-233&rft.epage=227-233&rft.eissn=0022-4596&rft.issn=0022-4596&rft.au=MATAR,%20Samir%20F.&AL%20ALAM,%20Adel%20F.&OUA%C3%8FNI,%20Na%C3%AFm&P%C3%96TTGEN,%20Rainer&rft.genre=article |
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