Holography Meets Theranostics: DFT/TDDFT Insights into Ru-NO@M₂₀ (M = Au, Ag) and Ru-NO@Au₁₀Ag₁₀(Pc) Nanohybrids as Phase-Switchable Molecular Devices.

ABSTRACT: Photo-induced bond linkage isomerization (BLI) in metal-nitrosyl compounds provides a molecular mechanism for controlling light-induced changes in refractive index and phase modulation. In this study, the ground and metastable states of a series of Ru-NO complexes and their Au₂₀, Ag₂₀, and mixed Au₁₀Ag₁₀ nanocluster hybrids were investigated by DFT and TDDFT calculations. The photochemical rearrangement between the linear, side-on, and O-bound forms of Ru-NO was examined together with their electronic transitions, oscillator strengths, and characteristic vibrational shifts. From these data, parameters describing radiative efficiency, non-radiative coupling, and metastable-state stability were derived to identify compounds with favorable propertie

SUBMITTER: Tsipis A 

PROVIDER: S-EPMC12733141 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature