期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 19, 期 36, 页码 24979-24984出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cp04732k
关键词
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资金
- People Programme (Marie Curie Actions) of the European Union's Seventh Framework Programme under REA [607721]
- Italian MIUR [PRIN2012T9XHH7_002]
- CINECA [IsC43_MMM-CT, IsC50_MMM-time]
A bottom-up modelling strategy is adopted to discuss the linear and nonlinear optical spectra of a prototypical push-pull dye, 4-dimethylamino-4'-nitrostilbene (DANS), in different environments, from solutions to linear aggregates, fully accounting for the molecular polarity and polarizability. In particular, we demonstrate a large amplification of the first hyperpolarizability of linear aggregates with a superlinear dependence on the aggregate size. Results are discussed with reference to recent experiments for DANS molecules aligned inside single-wall carbon nanotubes, leading to a complete and internally consistent description of the observed spectral properties in terms of similar to 7 aligned molecules, reducing by an order of magnitude the size of the aggregate estimated in the hypothesis of linear amplification, as expected for non-interacting molecules. This has important implications for material design: it is possible to obtain a large amplification of the first hyperpolarizability by aligning just a few DANS molecules (or more generally, a few polar dyes showing normal solvatochromism) without the need to grow large ordered systems.
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