Fig. C.1.
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Magnitudes of dipole moments of the optimized structures of all nanosilicate used in Zeegers et al. (2023), using DFT and the FF used in the NAGGS simulations. DFT calculations used the same set-up as in used in Appendix B. We note that DFT calculations employing the PBE0 functional are known to provide highly accurate dipole moments Hait & Head-Gordon (2018).
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