Multiscale modeling of structure formation of C₆₀ on insulating CaF₂ substrates

Area of Science:

• Surface science and materials science
• Computational materials science
• Nanotechnology

Background:

• Adsorbed molecular film morphologies are crucial for various applications.
• Kinetic Monte Carlo (KMC) simulations are vital for studying epitaxial growth but require accurate transition rates.
• Experimental data and current models offer limited access to these essential rates.

Purpose of the Study:

• To systematically construct transition rates for KMC simulations using a bottom-up approach.
• To develop accurate classical force fields for atomistic and coarse-grained simulations.
• To derive explicit expressions for transition rates with minimal free parameters for the buckminsterfullerene/calcium fluoride system.

Main Methods:

• Development of classical force fields (atomistic and coarse-grained).
• Execution of molecular dynamics (MD) simulations for elementary transitions.
• Derivation of transition rate expressions from MD simulation data.

Main Results:

• Successful development of classical force fields for the system.
• Generation of explicit expressions for transition rates.
• Demonstration of a systematic method to obtain simulation parameters from fundamental principles.

Conclusions:

• The developed bottom-up approach provides a robust method for deriving KMC simulation parameters.
• This work enhances the accuracy of simulations for epitaxial growth of molecular films.
• The findings are applicable to systems like buckminsterfullerene on calcium fluoride, advancing materials simulation capabilities.