Electronic structure of the K3Bi2 metallic phase.
Inorg Chem
; 44(6): 1644-6, 2005 Mar 21.
Article
em En
| MEDLINE
| ID: mdl-15762690
ABSTRACT
The electronic structure of K3Bi2 is discussed on the basis of first-principles DFT calculations. It is shown that the dimers are formally (Bi2)3-, even though this might seem to be in contradiction with the metallic character of the salt. The apparent puzzle is explained by the sizable participation of the K levels in the bonding.
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Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2005
Tipo de documento:
Article