First-principles study on charge transfer in an actinide-containing superatom from surface-enhanced Raman scattering

Abstract

The 5f-element-containing clusters, An@Ag₁₄ (An = Ac⁻, Th, Pa⁺), can be viewed as superatomic systems (1S²1P⁶1D¹⁰). Taking them to be the surface-enhanced Raman scattering (SERS) substrates, the charge-transfer states (1D_metal → π*_pyridine) can lead to SERS signal enhancement ∼10⁴ for pyridine–Th@Ag₁₄ complexes, which is found to be superior to that of pure silver systems.