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A cluster embedded at the center of a 3D point-charge array.
Bond overlap populations (, Ba, Ti) between the central Ti ion and the first-nearest-neighboring O, the second Ba, or the third Ti ions, and (, Ti, Ba) between the Ba and the first-nearest-neighboring O, the second Ti, or third Ba ions.
Plots of the overlap population between and orbitals of the ion against model cluster thickness.
Plots of the net charges of the ion against particle thickness.
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