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The magnetic dilution of Vanadyl phthalocyanine (VOPc) within theisostructural diamagnetic Titanyl phthalocyanine (TiOPc) affords promisingmolecular spin qubit platforms for solid-state quantum computing. Thedevelopment of quantitative methods for determining how the interactions with asupporting substrate impact the electronic structure of the system arefundamental to determine their potential integration in physical devices. Inthis work we propose a combined approach based on X-ray absorption spectroscopy(XAS), atomic multiplet calculations, and density functional theory (DFT) toinvestigate the 3d orbital level structure of VOPc on TiOPc/Ag(100). Wecharacterize VOPc in different molecular environments realized by changing thethickness of TiOPc interlayer and adsorption configuration on Ag(100).Depending on the molecular film structure, we find characteristic XAS featuresthat we analyze using atomic multiplet calculations. We use a Bayesianoptimization algorithm to accelerate the parameter search process in themultiplet calculations and identify the ground state properties, such as the 3dorbital occupancy and splitting, as well as intra-atomic interactions. Ouranalysis indicates that VOPc retains its spin S = 1/2 character in allconfigurations. Conversely, the energy separation and sequence of theunoccupied V 3d orbitals sensitively depend on the interaction with the surfaceand TiOPc interlayer. We validate the atomic orbital picture obtained from themultiplet model by comparison with DFT, which further allows us to understandthe VOPc electronic properties using a molecular orbital description.

Interpreting X-ray absorption spectra of Vanadyl Phthalocyanines Spin Qubit Candidates using a Machine Learning-Assisted Approach