Density functional calculations have been performed to explore the possible structures of Sc₃NC@C₈₆ and Sc₃NC@C₈₈ metallofullerenes. Ten lowest energy isomers of C₈₆⁶⁻ and six lowest energy isomers of C₈₈⁶⁻ are selected as possible host cages for encapsulating Sc₃NC cluster. The results reveal that four IPR-obeying Sc₃NC@D₃(63761)-C₈₆, Sc₃NC@C_2V(63751)-C₈₆, Sc₃NC@D₂(81738)-C₈₈, and Sc₃NC@C_s(81735)-C₈₈ molecules are stable both kinetically and thermodynamically. The inner Sc₃NC cluster adopts a planar configuration inside the fullerene C₈₆ and C₈₈ cages, similar to the reported Sc₃NC@I_h(7)-C₈₀ and Sc₃NC@C₂(22010)-C₇₈. Furthermore, the infrared spectra have also been explored to help future experimental characterization.

进行了密度泛函计算，以探索Sc ₃ NC @ C ₈₆和Sc ₃ NC @ C ₈₈金属富勒烯的可能结构。选择十个C ₈₆ ^6-的最低能量异构体和六个C ₈₈ ^6-的最低能量异构体作为封装Sc ₃ NC簇的可能的宿主笼。结果显示四个IP服从Sc ₃ NC @ D ₃（63761）-C ₈₆，Sc ₃ NC @ C _2V（63751）-C ₈₆，Sc ₃ NC @ D ₂（81738）-C ₈₈，和Sc ₃ NC @ C _s（81735）-C ₈₈分子在动力学和热力学上均稳定。内部的Sc ₃ NC团簇在富勒烯C ₈₆和C ₈₈笼内采用平面结构，类似于报道的Sc ₃ NC @ _h（7）-C ₈₀和Sc ₃ NC @ C ₂（22010）-C ₇₈。此外，还探索了红外光谱以帮助将来的实验表征。