Fig. 6: Orbital calculations and generalised charge decomposition analysis (GCDA) for donor-acceptor bonded interactions. | Nature Communications

Fig. 6: Orbital calculations and generalised charge decomposition analysis (GCDA) for donor-acceptor bonded interactions.

From: Heterospin frustration in a metal-fullerene-bonded semiconductive antiferromagnet

Fig. 6

a HOMO of Cu2(L)(py)4. b LUMO of Cu2(L)(py)4. c Orbital interaction diagram and molecular orbitals in α electron form. d Orbital interaction diagram and molecular orbitals in β electron form. The black solid lines and dotted lines represent the occupied and virtual orbitals, respectively. The orange and violet lines represent the contribution to the HOMO and LUMO and other orbitals, respectively. The isovalue for the electrons is set at 0.02.

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