These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
paper_unibo-ua-2018.pdf (6.88 MB)

Structure and Charge Transport Properties of CycloParaPhenylene Monolayers on Graphite

revised on 04.12.2018, 15:23 and posted on 05.12.2018, 14:57 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.


Email Address of Submitting Author


University of Alicante



ORCID For Submitting Author


Declaration of Conflict of Interest

no conflict of interest