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. 2016 May 16;7:11574. doi: 10.1038/ncomms11574

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Crystal structures and charge densities (in yellow) of HOMO (a) and LUMO (b) for experimental structure calculated using DFT. (c) Schematics of a quasiparticle hole (HOMO) dressed by the interaction with neighbouring rotating cations. The blue circle sketches the polaron quasiparticle including its charge (+e). The crystal lattice is composed of the MA (molecules) and the Pb and I (atoms) and we display the charge density of HOMO by red and green colours. (d) Localization of LUMO when eight MAs are rotated towards a Pb atom, illustrating formation of a localized electron (polaron). Scheme showing filling of internal traps.