Interaction potential energy surface between superatoms

Abstract

In this work, we report the potential energy surface between superatoms (SPES) based on first-principles theory. The calculations show that superatoms have SPES crossing behavior between different electronic states similar to an atomic potential energy surface (PES). However, unlike atoms, the relative rotation between superatoms results in new dimensions for the SPES. The rotation is divided into two types, around the direction of the line between two superatoms and perpendicular to it. At the equilibrium distance, the former rotation results in maximum energy and charge changes of 0.03 eV and 10⁻² e respectively. However, the latter rotation yields changes that are 17 times and 7 times those of the former. These findings help promote the understanding of intermolecular interactions, and will contribute to the bottom-up superatomic-based assembly of novel materials.