Optimizing the structure of acene clusters

We present a study of the potential energy surface of anthracene, tetracene, and pentacene clusters with up to 30 molecules. We have applied the basin-hopping Monte Carlo 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. We present the structures with the lowest observed energy, and we discuss the relative stability and accessibility of structures corresponding to local energy minima.

Automated summary

We investigate the potential energy surface of anthracene, tetracene, and pentacene clusters consisting of up to 30 molecules. By applying the basin-hopping Monte Carlo algorithm, we successfully identify the lowest energy states of acene clusters. The acene molecules are modeled using the polymer-consistent force field-interface force field. The obtained structures with the lowest observed energy are presented, and the relative stability and accessibility of structures corresponding to local energy minima are discussed.