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Shining light on th...
Shining light on the microscopic resonant mechanism responsible for cavity-mediated chemical reactivity
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- Schäfer, Christian, 1989 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology,Max Planck Gesellschaft zur Förderung der Wissenschaften e.V. (MPG),Max Planck Society for the Advancement of Science (MPG),Universität Hamburg,University of Hamburg
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- Flick, Johannes (författare)
- City University of New York,Flatiron Institute
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- Ronca, Enrico (författare)
- Istituto Per I Processi Chimico Fisici, Pisa
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- Narang, Prineha (författare)
- University of California
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- Rubio, Angel (författare)
- Flatiron Institute,Max Planck Gesellschaft zur Förderung der Wissenschaften e.V. (MPG),Max Planck Society for the Advancement of Science (MPG),Universität Hamburg,University of Hamburg
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Chalmers tekniska högskola Max Planck Gesellschaft zur Förderung der Wissenschaften eV. (MPG) (creator_code:org_t)
- 2022-12-19
- 2022
- Engelska.
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Ingår i: Nature Communications. - : Springer Science and Business Media LLC. - 2041-1723 .- 2041-1723. ; 13:1
- Relaterad länk:
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https://research.cha... (primary) (free)
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https://doi.org/10.1...
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https://research.cha...
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Abstract
Ämnesord
Stäng
- Strong light–matter interaction in cavity environments is emerging as a promising approach to control chemical reactions in a non-intrusive and efficient manner. The underlying mechanism that distinguishes between steering, accelerating, or decelerating a chemical reaction has, however, remained unclear, hampering progress in this frontier area of research. We leverage quantum-electrodynamical density-functional theory to unveil the microscopic mechanism behind the experimentally observed reduced reaction rate under cavity induced resonant vibrational strong light-matter coupling. We observe multiple resonances and obtain the thus far theoretically elusive but experimentally critical resonant feature for a single strongly coupled molecule undergoing the reaction. While we describe only a single mode and do not explicitly account for collective coupling or intermolecular interactions, the qualitative agreement with experimental measurements suggests that our conclusions can be largely abstracted towards the experimental realization. Specifically, we find that the cavity mode acts as mediator between different vibrational modes. In effect, vibrational energy localized in single bonds that are critical for the reaction is redistributed differently which ultimately inhibits the reaction.
Ämnesord
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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