J. Llanos et al., ELECTRONIC-STRUCTURE OF LAYERED COPPER-IRON CHALCOGENIDES - AN EHMO APPROXIMATION, Boletin de la Sociedad Chilena de Quimica, 40(3), 1995, pp. 227-231
The two dimensional phases, LiCuFeS2 and NaCuFeSe2 with edge-sharing t
etrahedra around the transition metals are the subject of this theoret
ical analysis. We use the Extended Huckei Molecular Orbital (EHMO) for
all our calculation. From our results NaCuFeS2 has a more ionic chara
cter than LiCuFeS2, which explains its lower reactivity in water. Fina
lly, it is possible to postulate that the formation of Fe-Fe pairs is
the leading factor controlling the distribution of Cu and Fe atoms in
the crystal structure of LiCuFeS2 and NaCuFeS2.