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. 2018 Jun 14;122(27):15706–15712. doi: 10.1021/acs.jpcc.8b02699

Figure 5.

Figure 5

Monte Carlo simulations of (de)localized NC vacancies inside the SPs as a function of the attraction strength. (a) ε = 0 kbT, the NC vacancy is delocalized over many lattice positions. (b) ε = −0.5 kbT, long delocalized NC vacancies are not observed anymore, only weak delocalization of the NC vacancies over a maximum of a few lattice sites are observed. (c) ε = −1 kbT, NC vacancies are exclusively observed on lattice positions and do not delocalize. The latter is also observed in the tomography experiments presented in Figure 4.