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Condens. Matter 2021, 6, 22 3 of 9 ters and the total spin values, respectively. Finally, in order to calculate the energy gained by using the model cluster as a Li-battery cathode material, the interaction between one to three Li+ ions with the model clusters, which results in the reduction of the Fe3+ metal centers to Fe2+ [12], was simulated by inserting the Li atoms near the metal centers and optimizing the structures. For the RESPECT calculations, which provide high accuracy and efficiency for studying materials with heavier atoms, such as transition metals, based on the four-component fully relativistic Dirac–Kohn–Sham approach [36], the single-point energy calculations were performed using the very reliable B3LYP functional only. Because the def2-TZVP basis set is not available in RESPECT, the uncontracted cc-pVDZ basis set was used instead. As we will see in the next section, the basis set difference does not affect the results significantly. We should mention that Gaussian calculations use the VWN3 parametrization of the local density approximation part of the B3LYP functional, while ReSpect results are based on VWN5 parametrization [50]. A detail to keep in mind is that the energy results of RESPECT exclude zero-point energy (ZPE) correction, while the Gaussian results include it. 3. Results 3.1. Spin State of the Pristine Phase Before undertaking the redox calculations, we checked the ground state of our sim- plified MIL-101(Fe) model. For this purpose, we examined several spin states using the robust B3LYP functional. Since the lowest and highest spin states are respectively doublet and 16tet, we considered the doublet, quartet, hextet, octet, dectet, 12tet, 14tet and 16tet spin states. However, the geometry optimization of the quartet and hextet structures failed to converge. This is not surprising because these spin configurations involve excited states, where they are not expected to be described well within our DFT-based computations. Table 1 summarizes the results. The optimized structures are shown in Figure S1 of the Supplemental Material (SM). The doublet, octet, 12tet and 14tet states were found to break geometric symmetry of the structure, whereas a realistic model should conserve the C3h symmetry, at least to some extent. The doublet structure is also associated with an imagi- nary frequency and spin contamination. We assessed the extent of spin contamination by considering the deviation of the eigenvalue of the total spin-squared operator before (PDF Image | Electrochemical Potential MIL-101(Fe) as Cathode Material in Li-Ion Batteries
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