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Structure and Charge Transport Properties of CycloParaPhenylene Monolayers on Graphite

preprint
revised on 04.12.2018 and posted on 05.12.2018 by Andrés Pérez-Guardiola, Juan-Carlos Sancho-Garcia, Luca Muccioli, Angel Jose Perez Jimenez
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.

History

Email Address of Submitting Author

andres.perez@ua.es

Institution

University of Alicante

Country

Spain

ORCID For Submitting Author

0000-0002-8340-1349

Declaration of Conflict of Interest

no conflict of interest

Licence

Exports