On the direct exchange energy in 2. Co 2+ doped ZnCo lattices

Abstract

In our previous work [J. Mol. Struct. (THEOCHEM) (2002)] we reported the Co–Co direct exchange energies in Co doped films. In efforts to try to understand the internuclear interaction we present the results of our simulations (on Zn 0.85Co 0.15O film as an example) and quantum chemical calculations on the direct exchange energies between a d 10 atom (Zn) and Co. Whereas for the Co–Co system, the B3PW91 method was the only density functional theory procedure capable of producing reasonable results (compared to empirical findings), in the Zn–Co system, the B1LYP, B3P86, and B3PW91 yield favorable results, however, the HF and B3LYP (which produce similar results within 4 kcal mol −1 from one another) fail to correlate with previous experimental and theoretical values.