C60 Fullerene as a Tunable Crystalline Building Block for Band-Gap and Optical Design
First-principles calculations show that near-spherical C60 fullerene molecules act as reconfigurable building blocks that assemble into diverse crystal structures, including quasi-2D layered phases and 3D van der Waals crystals with varied cage orientations. Because the electronic band gap and optical response depend strongly on the molecular arrangement and lattice symmetry, choosing the packing and orientation of the C60 units becomes a design knob for tailoring electronic, optoelectronic, and photonic properties.
C60 building blocks with tuneable structures for tailored functionalities Darius Kayley1 and Bo
Using first-principles (DFT) calculations, the authors show that C60 fullerene molecules, thanks to their near-spherical cage symmetry, act as versatile building blocks that assemble into a range of …