Electronic Structure of Crystalline (NH$_4$)$_2$CuCl$_4$ \\ from First Principles

Ab initio density functional theory calculations based on the local spin density approximation have been carried out on crystalline (NH$_4$)$_2$CuCl$_4$. Comparison of the electronic structure of the crystal with that of the isolated planar CuCl$_4^{2-}$ ion indicates that the effects of the two semicoordinated axial chlorine atoms completing the tetragonal coordination of the copper(II) is negligible. Thus, the electronic properties of the crystal can well be described in terms of the planar tetrachloro cuprate anion.

By: Paolo Carloni, Peter E. Bloechl and Pier Luigi Orioli (Univ. di Firenze, Italy)

Published in: Gazetta Chimica Italiana, volume 125, (no 10), pages 497-500 in 1995

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