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Institut de Chimie de la Matière Condensée de Bordeaux |  |
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Institut de Chimie de la Matière Condensée de Bordeaux | |
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| HAL : hal-00700243, version 1 |
| DOI : 10.1016/j.jssc.2012.02.038 |
| Fiche détaillée |  Récupérer au format |
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| Journal of Solid State Chemistry 190 (2012) 191-195 |
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| Ab initio investigations of the electronic structure and chemical bonding of Li2ZrN2 |
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| Samir F. Matar 1Rainer Pöttgen 2 |
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| (2012) |
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| The electronicstructure of the ternary nitride Li2ZrN2 is examined from abinitio with DFT computations for an assessment of the properties of chemicalbonding. The compound is found insulating with 1.8 eV band gap; it becomes metallic and less ionic upon removal of one equivalent of Li. The chemical interaction is found mainly between Zr and N on one hand and Li and N on the other hand. While all pair interactions are bonding, antibonding N-N interactions are found dominant at the top of the valence band of Li2ZrN2 and they become less intense upon removal of Li. From energy differences the partial delithiation leading to Li2−xZrN2 (x=∼1) is favored. |
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| 1 : | Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB) |
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CNRS : UPR9048 – Université de Bordeaux – Ecole Nationale Supérieure de Chimie, de Biologie et de Physique |
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| 2 : | Institut für Anorganische und Analytische Chemie |
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Westfälische Wilhelms Universität |
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| 3 : | Faculté des Sciences et de Génie Informatique |
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Université Saint Esprit de Kaslik |
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| Domaine | : | Chimie/Matériaux |
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| Lithium – Nitrides – DFT – Crystal chemistry – Chemical bonding |
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| Liste des fichiers attachés à ce document : | |||||
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| hal-00700243, version 1 | |
| http://hal.archives-ouvertes.fr/hal-00700243 | |
| oai:hal.archives-ouvertes.fr:hal-00700243 | |
| Contributeur : Stéphane Toulin | |
| Soumis le : Jeudi 24 Mai 2012, 18:12:17 | |
| Dernière modification le : Vendredi 25 Mai 2012, 10:13:49 | |
