On the formation of spherical aromatic endohedral buckminsterfullerene. Evaluation of M@C60 (M = Cr, Mo, W) from relativistic DFT calculations.

摘要: Endohedral metallofullerenes are key species for expanding the range of viable fullerenes, their versatility, and applications. Here we report our computational evaluation on formation spherical aromatic counterparts C60 fullerene from relativistic DFT calculations, based inclusion Cr, Mo W endohedral atoms. The resulting M@C60 fullerenes 66-π electron neutral exhibiting bonding properties electronic structure mimicking aromaticity diamagnetic insulator behavior alkali-C606− phases. structures interesting candidates further experimental realization as novel building blocks more flexible nanostructured organic materials, highlighting truly retaining truncated icosahedral seminal Buckminster fullerene.