Nano-saturn and ExBox systems: Dominant role of steric, exchange-correlation, and electrostatic effects

[Display omitted] •Energy partitioning schemes are applied to interactions in nano-Saturn and ExBox.•Steric, exchange-correlation, and electrostatic effects were found to be important.•An alternative energy partitioning scheme is also proposed. To appreciate the origin of host-guest (HG) interactions in nano-Saturn and ExBox systems, we propose to use the density functional theory energy partitioning schemes. One approach includes the kinetic, electrostatic, and exchange-correlation energies, while the contributions of another partitioning scheme are the steric, electrostatic, and quantum effects. It is shown that the steric and exchange-correlation effects as well as the electrostatic interactions are dominant factors contributing to the total interaction energies. Furthermore, an alternative energy partitioning scheme including steric, exchange-correlation, and electrostatic energies is also proposed to accurately accounting for HG interactions in nano-Saturn and ExBox systems.