Electronic structure of the K3Bi2 metallic phase

被引：7

作者：

Alemany, P

Llunell, M

Canadell, E

机构：

[1] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain

[2] Univ Barcelona, Ctr Recerca Quim Teor, E-08028 Barcelona, Spain

[3] Univ Autonoma Barcelona, Inst Ciencia Mat Barcelona, Bellaterra 08193, Spain

来源：

INORGANIC CHEMISTRY | 2005年 / 44卷 / 06期

关键词：

D O I：

10.1021/ic048239u

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The electronic structure of K3Bi2 is discussed on the basis of first-principles DFT calculations. It is shown that the dimers are formally (Bi-2)(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.

引用

页码：1644 / 1646

页数：3

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