Conformational preferences of endohedral metallofullerenes on Ag, Au, and MgO surfaces: Theoretical studies

In this report, we study the ordering of C₆₀ , Sc₃ N@C₈₀ , and Dy₂ ScN@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 M₃ N 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.