Conejeros Sergio, Moreira Ibério de P R, Alemany Pere, Canadell Enric
Departament de Química Física and Institut de Química Teórica i Computacional (IQTCUB), Universitat de Barcelona , Martí i Franquès 1, 08028 Barcelona, Spain.
Inorg Chem. 2014 Dec 1;53(23):12402-6. doi: 10.1021/ic502436a. Epub 2014 Nov 14.
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.
基于密度泛函理论计算对铜蓝（CuS）的电子结构进行了分析。讨论了价带中空穴的性质以及关于该导体合适氧化形式这一至今备受争议的问题。考虑了S-S键的作用以及一种硫原子的异常配位（超价）。研究表明，低温转变主要是一个降低对称性的过程，略微稳定了Cu-S网络。
