Doping polaron analysis

Doping polaron analysis is introduced to analyze charge reorganization driven by the doping process. Eigenanalysis of doping deformation density is presented to identify the doping mechanism and quantify the total number of electron displacements induced by the doping. The formalism is applied to C₆₀ fullerene, where four carbon atoms of fullerene are replaced by boron and nitrogen atoms in different configurations, and the results show that the magnitude of doping charge displacement is governed by boron and nitrogen distance. Three types of doping charge displacement mechanisms are also introduced with respect to eigenpolarons of the doping deformation density matrix.