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According to a purely one-particle picture, one would instead expect the highest edge of the occupied levels to be determined by the majority-spins (unpaired occupation).
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The DFT total energy of the FM state is lower than that of the AM state by a few tens of meV/spin, which in principle could give a rough estimate of the magnetic ordering and spin-spin coupling depending on the temperature. However, we believe that the natural environment around the base-plane stack and edge effects in the finite real polymers are relevant in determining the ultimate energetical stability. Furthermore, such tiny energy values are not accurate within the adopted computational technique and cannot be used for a predictive interpretation of experimental conditions.
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To compare the energy levels of the ferromagnetic and antiferromagnetic phases, the eigenvalues of the lowest occupied orbitals have been aligned. Hence, the energies given for the electron states of the antiferromagnetic wire can be located on the same scale of the plot in Figure 3 (see Supplementary Information).
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