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Structure and Charge Transport Properties of CycloParaPhenylene Monolayers on Graphite
[post]
2019
unpublished
<pre>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
doi:10.26434/chemrxiv.7411553
fatcat:msmm3j7hvjhfvo2em7mgpkhogm