LAUSR

In this report, we study the ordering of C60, Sc3N@C80, and Dy2ScN@C80 molecules on different metallic and dielectric surfaces such as Ag(100), Au(111), and MgO(100). By using DFT techniques, we can classify different types of cage‐to‐surface arrangements and their relative energies. Using a proposed homogenous sampling of the conformational space for the M3N cluster, we determine a potential energy map that is capable of providing a structural distribution for a given energy window. We find that Coulomb interaction is a dominant force that governs the system's stability and order. However, a deep analysis of the charge density rearrangements reveals that even though the integral charges may be considered as a qualitative control parameter, it fails to provide quantitative data due to the importance of spatial characteristics of charge densities.