Nature of Holes, Oxidation States, and Hypervalency in Covellite (CuS)

被引：74

作者：

Conejeros, Sergio ^{[1
,2
]}

Moreira, Iberio de P. R. ^{[1
,2
]}

Alemany, Pere ^{[1
,2
]}

Canadell, Enric ^{[3
]}

机构：

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

[2] Univ Barcelona, Inst Quim Teor & Computac IQTCUB, E-08028 Barcelona, Spain

[3] Inst Ciencia Mat Barcelona CSIC, Bellaterra 08193, Spain

来源：

INORGANIC CHEMISTRY | 2014年 / 53卷 / 23期

关键词：

AB-INITIO CALCULATIONS; ELECTRONIC-STRUCTURE; BONDING QUANDARY; ATTRACTION; SYSTEMS; CORE; PSEUDOPOTENTIALS; CONDUCTIVITY; TRANSITION; SIESTA;

D O I：

10.1021/ic502436a

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The electronic structure of covellite (CuS) is analyzed on the basis of density functional theory calculations. The nature of holes in the valence band, as well as the so far much debated question of the appropriate oxidation formalism for this conductor, is discussed. The role of S-S bonds and the anomalous coordination of one type of sulfur atom (hypervalency) are considered. It is suggested that the low-temperature transition is mostly a symmetry-lowering process slightly stabilizing the Cu-S network.

引用

页码：12402 / 12406

页数：5

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