Dy3N@C80 and Dy2ScN@C80 are metallofullerenes, which are a class of endohedral fullerenes that contain metal atoms and other elements inside the fullerene cage. The electronic structure and bonding in these metallofullerenes can be understood by analyzing their molecular orbitals and the interactions between the metal atoms and the carbon cage.In Dy3N@C80, there are three dysprosium Dy atoms and one nitrogen N atom encapsulated inside a C80 fullerene cage. The electronic structure of this complex can be described by the interactions between the 4f and 5d orbitals of the Dy atoms, the 2p orbitals of the N atom, and the orbitals of the C80 cage. The Dy-N bonding is primarily ionic in nature, with some covalent character due to the overlap between the Dy 5d and N 2p orbitals. The Dy atoms also interact with the carbon cage through weak d- interactions, which can influence the electronic properties of the complex.In Dy2ScN@C80, there are two dysprosium Dy atoms, one scandium Sc atom, and one nitrogen N atom encapsulated inside a C80 fullerene cage. The electronic structure of this complex is similar to that of Dy3N@C80, with the main difference being the presence of the Sc atom. The Sc-N bonding is also primarily ionic, with some covalent character due to the overlap between the Sc 3d and N 2p orbitals. The Sc atom also interacts with the carbon cage through weak d- interactions.The number and location of metal atoms within the fullerene cage can significantly affect the electronic properties of the metallofullerene complex. The presence of multiple metal atoms can lead to the formation of metal-metal bonds, which can influence the overall stability and reactivity of the complex. Additionally, the location of the metal atoms within the cage can affect the interactions between the metal atoms and the carbon cage, which can in turn influence the electronic properties of the complex. For example, if the metal atoms are located closer to the carbon cage, the d- interactions between the metal atoms and the cage can become stronger, leading to changes in the electronic structure and properties of the complex.In summary, the electronic structure and bonding in Dy3N@C80 and Dy2ScN@C80 metallofullerenes are determined by the interactions between the metal atoms, the nitrogen atom, and the carbon cage. The number and location of metal atoms within the fullerene cage can significantly affect the electronic properties of the complex, due to the formation of metal-metal bonds and the varying strength of d- interactions between the metal atoms and the carbon cage.