The capacity of small quasi‐fullerenes (C48‐q and C60‐q, q stands for quasi) to encapsulate trimetallic nitride clusters; A3‐xBxN (A, B=Sc, Y, La, x=0‐3) was investigated by applying Density Functional Theory (DFT). Optimized geometries and the computation of ΔG formation energies, ΔΕHOMO‐LUMO energy values, chemical potential, chemical hardness and aromaticity were all performed in order to understand chemical reactivity and thermal stability of these novel quasi‐metallofullerenes. Moreover, the donor‐acceptor properties of the quasi‐metallofullerenes systems compared to the bare quasi‐fullerene cages are also analyzed. Finally, to understand the effect of temperature at which quasi‐fullerenes could be subjected to, ab initio molecular dynamics (MD) was also performed. The main conclusion of this report is that small quasi‐fullerenes are capable of encapsulating trimetallic nitride clusters, and that the donor‐acceptor properties are enhanced due to the presence of clusters.