Authors:	Janke, William Höltkemeier, Lukas Kühnle, Angelika Speck, Thomas
Title:	Structure formation of C60 on insulating CaF2 substrates : matching experiments with simulations
Online publication date:	30-Jan-2023
Year of first publication:	2022
Language:	english
Abstract:	The epitaxial growth of metallic thin films has been studied intensively, leading to computational models that can predict diverse morphologies depending on thermodynamic and kinetic growth parameters. Much less is known about thin films of organic molecules. Here kinetic Monte Carlo simulations to study buckyball C60 molecules on dielectric CaF2(111) substrates is employed. This system undergoes a transition from mostly one-layered growth to two-layered growth of triangular cluster morphologies as the temperature is raised. Even though simplified, these simulations still require a large set of parametrized rates for the elementary transitions, the determination of which has been challenging. Here recent results for these parameters to measure cluster densities and second layer occupations are employed. Simulation snapshots of cluster morphologies are compared in a wide range of temperatures to test to which extent rate models can match the experimental observations. While adjustments to free diffusion parameters are necessary to reproduce the experimentally observed cluster densities and sizes, the cluster morphologies are excellently reproduced without further adjustments.
DDC:	530 Physik 530 Physics 540 Chemie 540 Chemistry and allied sciences
Institution:	Johannes Gutenberg-Universität Mainz
Department:	FB 08 Physik, Mathematik u. Informatik
Place:	Mainz
ROR:	https://ror.org/023b0x485
DOI:	http://doi.org/10.25358/openscience-8692
Version:	Published version
Publication type:	Zeitschriftenaufsatz
License:	CC BY-NC
Information on rights of use:	https://creativecommons.org/licenses/by-nc/4.0/
Journal:	Advanced Materials Interfaces 9 34
Pages or article number:	2201510
Publisher:	Wiley-VCH
Publisher place:	Weinheim
Issue date:	2022
ISSN:	2196-7350
Publisher DOI:	10.1002/admi.202201510
Appears in collections:	DFG-491381577-H