Year: 2026
Type: article
Abstract: = 10, 19, and 20) are investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The latter is combined with fraction of transition density matrix (FTDM) analysis to characterize excited states by distinguishing between molecule-localized, gold-cluster-localized, and charge-transfer excitations. We find that interaction with gold clusters lowers the calculated ground-state isomerization barrier (through the formation of a molecular radical), reduces the energetic separation between the open and closed forms, and introduces new low-energy electronic transitions. The low-lying excited states of the hybrid systems show mixed molecular, cluster-localized, and bidirectional charge-transfer character. The obtained results demonstrate that nanoscale gold can tune both the energetics and the optical response of DAE photoswitches, providing microscopic insights essential for the design of light-controlled molecule-metal hybrid systems.
Source: RSC Advances
DOI: 10.1039/d6ra07292e
Authors: Elham Mazarei, Evgenii Titov
Institution: University of Potsdam
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,042
OpenAlex ID: W7201858466