Strong Electron-Vibration Signals in Weakly Coupled Molecular Junctions: Activation of Spin-Crossover.

Autor:	Zhang Y; Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018, China.; Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark., Giménez-Santamarina S; Instituto de Ciencia Molecular (ICMol), Universidad de Valencia, 46980 Paterna, Spain., Cardona-Serra S; Instituto de Ciencia Molecular (ICMol), Universidad de Valencia, 46980 Paterna, Spain., Gao F; Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark., Coronado E; Instituto de Ciencia Molecular (ICMol), Universidad de Valencia, 46980 Paterna, Spain., Brandbyge M; Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark.
Jazyk:	angličtina
Zdroj:	Nano letters [Nano Lett] 2024 Aug 14; Vol. 24 (32), pp. 9846-9853. Date of Electronic Publication: 2024 Aug 02.
DOI:	10.1021/acs.nanolett.4c01684
Abstrakt:	Manipulating individual molecular spin states with electronic current has the potential to revolutionize quantum information devices. However, it is still unclear how a current can cause a spin transition in single-molecule devices. Here, we propose a spin-crossover (SCO) mechanism induced by electron-phonon coupling in an iron(II) phthalocyanine molecule situated on a graphene-decoupled Ir(111) substrate. We performed simulations of both elastic and inelastic electron tunneling spectroscopy (IETS), which reveal current-induced Fe-N vibrations and an underestimation of established electron-vibration signals. Going beyond standard perturbation theory, we examined molecules in various charge and spin states using the Franck-Condon framework. The increased probability of spin switching suggests that notable IETS signals indicate SCO triggered by the inelastic vibrational excitation associated with Fe-N stretching.
Databáze:	MEDLINE
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