Bonding properties of the new Zintl-phase hydrides
We investigated the electronic structure of three recently discovered Zintl-phase hydrides: SrAl2H2, Ca3SnH2, and Ca5Sn3H. The energy bands and the total and partial densities of states were computed by means of the full-potential linearized augmented-plane-wave method. We found the SrAl2H2 and Ca5S...
| Autores: | , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2005 |
| País: | México |
| Institución: | Universidad Nacional Autónoma de México |
| Repositorio: | Sistema de Información de la Facultad de Ciencias, UNAM |
| OAI Identifier: | oai:repositorio.fciencias.unam.mx:11154/2410 |
| Acceso en línea: | http://hdl.handle.net/11154/2410 |
| Access Level: | acceso abierto |
| Palabra clave: | Chemistry, Physical Mathematics, Interdisciplinary Applications Physics, Atomic, Molecular & Chemical electronic properties ab initio band structure Zintl phases ternary hydrides hydrogen storage |
| Sumario: | We investigated the electronic structure of three recently discovered Zintl-phase hydrides: SrAl2H2, Ca3SnH2, and Ca5Sn3H. The energy bands and the total and partial densities of states were computed by means of the full-potential linearized augmented-plane-wave method. We found the SrAl2H2 and Ca5Sn3H hydrides are metallic and Ca3SnH2 is a small-gap semiconductor. We analyzed the chemical bonding features of this series of compounds. (C) 2004 Wiley Periodicals, Inc. |
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