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A molecular modeling strategy is proposed to characterize the morphological and energetic properties polymer chains and carbon nanotubes interfaces and is applied to polyethylene/carbon nanotubes (PE/CNT) interfaces. The influence on the polymer chain adsorption and stability of a number of parameters (polymer molecular weight, nanotube structure and diameter, nanotube functionalization) is examined...
In the field of organic electronics, a central issue is to assess how the frontier electronic levels of two adjacent organic layers align with respect to one another at the interface. This alignment can be driven by the presence of a partial charge transfer and the formation of an interface dipole; it plays a key role for instance in determining the rates of exciton dissociation or exciton formation...
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