ArticleThe journal of physical chemistry. A2026
Bridging Electron Density Relaxation and XPS Spectroscopy: Orbital-Resolved Trends in Core-Ionized Aum (m = 4, 10, 20) and (TiO2)n (n = 2-4) Clusters.
Article in The journal of physical chemistry. A, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Core electron binding energies (CEBEs) in nanomaterials encode element-specific chemical information, yet their interpretation is often complicated by quantum size effects and site-to-site heterogeneity in small finite systems. Here, I use all-electron Δ-Self Consistent Field (ΔSCF) density functional theory to quantify site-resolved CEBEs and the accompanying orbital-level relaxation response in two chemically distinct cluster families: metallic Aum (m = 4, 10, 20) and anatase-like (TiO2)n (n = 2-4), including multiple structural isomers. Beyond total-energy differences, I analyze the orbital-resolved Kohn-Sham eigenvalue shift, Δε, induced by a localized core-hole. Finally, I assess a summed eigenvalue-shift descriptor, ΣΔε, as a compact reduction of these data. The results highlight the intrinsically quantum-mechanical origin of core-level shifts in finite systems and suggest that orbital-resolved relaxation patterns may serve as auxiliary, physically interpretable descriptors in future core-level spectroscopy studies.
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