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arXiv · 2303.03209

Optimizing the Structure of Acene Clusters

Philipp Elsässer·Tanja Schilling
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Abstract

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.

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Philipp Elsässer, Tanja Schilling. 2023-03-06. Optimizing the Structure of Acene Clusters. https://doi.org/10.1063/5.0138961

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