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. 2025 Sep 10;5(6):599–608. doi: 10.1021/acsphyschemau.5c00049

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© 2025 The Authors. Published by American Chemical Society

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Partial occupancy w _μ for important PtPc MOs for three (top two panels) and one (bottom two panels) buffer layers integrated over the energy interval −0.8 to 1.2 eV. We consider the buffers LiF, MgO, NaF, NaCl, KBr, and RbI on substrates Cu, Ag, or Au, and plot the results as a function of the buffer lattice parameter. The MOs are labeled by the number of angular nodes, n _a, and radial nodes, n _r. Dotted straight lines have been fitted to the results for a given MO. Observe that the vertical scale is a factor ≈2.7–4.6 larger for the top panel than the lower three panels. The lines are guides for the eye.