Structure and Charge Transport Properties of CycloParaPhenylene Monolayers on Graphite

05 December 2018, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We theoretically investigate, by means of atomistic molecular dynamics simulations employing a tailored and benchmarked force field, the nanoscale organization of cycloparaphenylene molecules when physisorbed on a graphite surface. The landing of a single molecule is first considered, to progressively deposit more molecules to finally reach the full coverage of the surface. This protocol allows to study, consequently, the mechanism and structural pattern of their self-aggregation. The interfacial morphologies obtained are then analyzed in terms of the electronic coupling between neighboring molecules, allowing thus to provide information about the associated charge-transfer phenomena which could take place in these highly organized monomolecular layers.

Keywords

Thin-films
charge-transport phenomena
density functional theory
Organic nanoring
molecular dynamics

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