Chemical Control and Spectral Fingerprints of Electronic Coupling in Carbon Nanostructures.

ABSTRACT: The optical and electronic properties of atomically thin materials such as single-walled carbon nanotubes and graphene are sensitively influenced by substrates, the degree of aggregation, and the chemical environment. However, it has been experimentally challenging to determine the origin and quantify these effects. Here we use time-dependent density-functional-theory calculations to simulate these properties for well-defined molecular systems. We investigate a series of core-shell structures containing C₆₀ enclosed in progressively larger carbon shells and their perhydrogenated or perfluorinated derivatives. Our calculations reveal strong electronic coupling effects that depend sensitively on the interparticle distance and on the surface chemistry. In many of these systems we p

SUBMITTER: Klos J 

PROVIDER: S-EPMC5555747 | biostudies-literature | 2016 Dec

REPOSITORIES: biostudies-literature