Intercalated aromatic molecule effect on super-hard C20 fullerene materials

•Pristine and aromatic molecules intercalated C20s have been studied under pressure.•Aromatic molecules can as spacers and bridges to maintain the long-range ordered of the C20 crystal structures.•Anti-compressibility and bond density have been decreased due to the impact of aromatic molecules.

The pure and three aromatic molecules intercalated C20s have been studied under pressure by first-principle calculations. The pure C20s are very different from those of the aromatic molecules intercalated. Both carbon and hydrogen atoms of intercalated aromatic molecules tend to link with the carbon atoms of the neighboring C20, resulting in the formation of a 3D network under pressure, and thus prevent the transformation of C20 cluster and maintain the long-range ordered crystal structures. However, reducing of the anti-compressibility and bond density is due to the impact of intercalated aromatic molecules.