Self-trapping of excitons, violation of Condon approximation, and efficient fluorescence in conjugated cycloparaphenylenes.

Abstract

Cycloparaphenylenes, the simplest structural unit of armchair carbon nanotubes, have unique optoelectronic properties counterintuitive in the class of conjugated organic materials. Our time-dependent density functional theory study and excited state dynamics simulations of cycloparaphenylene chromophores provide a simple and conceptually appealing physical… (More)
DOI: 10.1021/nl503133e

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