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Interfacial Electric Fields Acting on Molecules at Solid Interfaces
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DOI：10.1021/acs.jpcc.2c00122.png)
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摘要
En 中文
Charge transfer at solid interfaces and ensuinginterfacial electricfields on the order of 109V/m are ubiquitous innanostructures and hybrid materials. Here, we address how intrinsicinterfacial electricfields alter the structural properties of intercalatedmolecules considering the optically transparent and atomicallyflatgraphene-mica interface and confined rhodamine 6G dyes as amodel system. Using a combination of Raman spectroscopy andatomistic simulations based on density-functional theory and classicalmolecular dynamics, we show that the observed softening of Raman-active modes of the confined molecules is due to mechanicaldeformations within the latter and to the action of interfacial electricfields exceeding 109V/m. Ourfindings contribute to the generalunderstanding of the role of interfacial electricfields in molecule/solid interfaces, thereby opening new perspectives for controllingcatalytic activities of such complex systems.
Keyword:
CHARGE-TRANSFER
RHODAMINE 6G
FORCE-FIELD
CONTACT ELECTRIFICATION
RAMAN-SCATTERING
GRAPHENE
DYNAMICS
APPROXIMATION
期刊
IF:
3.2
论文数:
5.6W
被引数:
15.0W
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