Computer-aided design of nanostructured materials containing trisaza-bridged [60]fullerene

A novel fullerene-based building block for the synthesis of nanostructured materials has been designed with the aid of electronic structure theory calculations and molecular modeling. The building block consists of four trisaza-bridged C60 fullerene molecules linked to a central cubane (C8) unit. Each C60 unit is located on the vertex of a tetrahedron with edge of 2.2 nm. One possible packing mode of the building blocks to yield the nanostructured material is suggested.