ELECTRONIC-STRUCTURE OF LAYERED COPPER-IRON CHALCOGENIDES - AN EHMO APPROXIMATION

Authors
LLANOS J BULJAN A MUJICA C
Citation
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
Citations number
30
Categorie Soggetti
Chemistry
Journal title
Boletin de la Sociedad Chilena de Quimica → ACNP
ISSN journal
03661644
Volume
40
Issue
3
Year of publication
1995
Pages
227 - 231
Database
ISI
SICI code
0366-1644(1995)40:3<227:EOLCC->2.0.ZU;2-W
Abstract
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.