We present a study of the potential energy surface (PES) of anthracene, tetracene and pentacene clusters with up to 30 molecules. We have applied the basin-hopping Monte Carlo (BHMC) algorithm to clusters of acene molecules in order to find their lowest energy states. The acene molecules are described by the polymer-consistent force field - interface force field (PCFF-IFF). We present the structures with the lowest observed energy, and we discuss the relative stability and accessibility of structures corresponding to local energy minima.
@article{arxiv.2303.03209,
title = {Optimizing the Structure of Acene Clusters},
author = {Philipp Elsässer and Tanja Schilling},
journal= {arXiv preprint arXiv:2303.03209},
year = {2023}
}
Comments
The following article has been accepted by J. Chem. Phys. After it is published, it will be found at https://doi.org/10.1063/5.0138961