Electronic states of diarylethene switch–gold nanocluster hybrids
- 1Universität Potsdam, Institut für Chemie Karl-Liebknecht-Str. 24-25 14476 Potsdam Germany
Abstract
Diarylethenes (DAEs) are promising molecular photoswitches for optoelectronic devices and light-responsive nanomaterials. For potential applications, they can be mounted on metal surfaces or nanoparticles, which, in turn, may affect their switching behaviour. In this work, the electronic structure, reaction energetics, and optical properties of open- and closed-ring stiff DAE adsorbed on Aun clusters (n = 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.
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BibTeX
@article{mazarei2026electronic,
title = {{Electronic states of diarylethene switch–gold nanocluster hybrids}},
author = {Elham Mazarei and Evgenii Titov},
journal = {RSC advances},
year = {2026},
month = oct,
doi = {10.1039/d6ra07292e},
url = {https://europepmc.org/article/PMC/PMC13720988},
note = {CC BY},
}
RIS
TY - JOUR
TI - Electronic states of diarylethene switch–gold nanocluster hybrids
AU - Elham Mazarei
AU - Evgenii Titov
PY - 2026
DA - 2026/10/30
JO - RSC advances
DO - 10.1039/d6ra07292e
UR - https://europepmc.org/article/PMC/PMC13720988
AB - Diarylethenes (DAEs) are promising molecular photoswitches for optoelectronic devices and light-responsive nanomaterials. For potential applications, they can be mounted on metal surfaces or nanoparticles, which, in turn, may affect their switching behaviour. In this work, the electronic structure, reaction energetics, and optical properties of open- and closed-ring stiff DAE adsorbed on Aun clusters (n = 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.
SN - 2046-2069
ER -