| dc.contributor.author |
Orgaz, E |
|
| dc.contributor.author |
Aburto Espina, Andrea Luisa |
|
| dc.date.accessioned |
2011-01-22T10:26:34Z |
|
| dc.date.available |
2011-01-22T10:26:34Z |
|
| dc.date.issued |
2005 |
|
| dc.identifier.issn |
0020-7608 |
|
| dc.identifier.uri |
http://hdl.handle.net/11154/2410 |
|
| dc.description.abstract |
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. |
en_US |
| dc.language.iso |
en |
en_US |
| dc.title |
Bonding properties of the new Zintl-phase hydrides |
en_US |
| dc.type |
Article |
en_US |
| dc.identifier.idprometeo |
1677 |
|
| dc.identifier.doi |
10.1002/qua.20338 |
|
| dc.source.novolpages |
101(6):783-792 |
|
| dc.subject.wos |
Chemistry, Physical |
|
| dc.subject.wos |
Mathematics, Interdisciplinary Applications |
|
| dc.subject.wos |
Physics, Atomic, Molecular & Chemical |
|
| dc.description.index |
WoS: SCI, SSCI o AHCI |
|
| dc.subject.keywords |
electronic properties |
|
| dc.subject.keywords |
ab initio band structure |
|
| dc.subject.keywords |
Zintl phases |
|
| dc.subject.keywords |
ternary hydrides |
|
| dc.subject.keywords |
hydrogen storage |
|
| dc.relation.journal |
International Journal of Quantum Chemistry |
|