First-principles Study on the Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene

We present a first-principles study on the geometric, vibrational and electronic properties of a novel Y-based non-scandium mixed-metal nitride clusterfullerene (TiY₂N@C₈₀). Theoretical results indicate that the fundamental electronic properties of TiY₂N@C₈₀ are similar to that of TiSc₂N@C₈₀, but dramatically different from that of Sc₃N@C₈₀ and Y₃N@C₈₀ molecules. We find that the magnetism of TiY₂N@C₈₀ is quenched by carrier doping. The rotation energy barrier of the TiY₂N cluster in C₈₀ cage was obviously increased by exohedral chemical modification with pyrrolidine monoadduct.