Insights into fullerene polymerization under the high pressure: The role of endohedral Sc dimer

The formation mechanism of Sc-based metallofullerenes: a molecular dynamics simulation study

“…Among them, endohedral fullerenes with atom(s) or clusters inside the carbon cages attracted the most interest. [2][3][4] Among these, scandium-based endohedral metallofullerenes (Sc-EMFs) stand out as the most diverse and widely studied. Stevenson et al synthesized Sc 3 N@C 80 in 1999, 5 which has since become one of the most abundant EMFs.…”

Gd-doped diamond synthesized using Gd@C82 under high pressure and high temperature

“…The spectral peak at 1535 cm −1 (0.43 GPa) is attributed to the CvC stretching vibration, and the Raman peak blue-shifts under high pressure due to the enhanced interatomic interactions. [29][30][31][32] Only the radial vibration of the carbon cage at 790 cm −1 (Fig. S3 †) redshifts due to the enhanced interaction between the carbon cages.…”

Feature of the Endohedral Metallofullerene Y@C82 and Gd@C82 Polymerization under High Pressure

“…The values of the bulk modulus were calculated for the resulting polymerized materials using the Raman measurements at a pressure range of 3–27 GPa. The moduli were equal to ∼340 GPa for gadolinium and yttrium endohedral complexes, which is lower than the B value of diamond (443 GPa) but comparable with Sc 2 C 2 @C 82 (330 GPa) …”

“…The moduli were equal to ∼340 GPa for gadolinium and yttrium endohedral complexes, which is lower than the B value of diamond (443 GPa) 35 but comparable with Sc 2 C 2 @C 82 (330 GPa). 9 The authors hope that this work will fill a gap in the study of the polymerization process of endohedral complexes at high pressures which was previously complicated due to difficulties in obtaining such materials in macroscopic quantities.…”

“…The developed method makes it possible to obtain endohedral fullerene complexes with various metals inside with yields of 5−12 wt %. In our recent work, we showed that the introduction of a Sc 2 C 2 cluster inside a fullerene cavity significantly changes its behavior under pressure. To clarify the influence of metal ions on the polymerization behavior of fullerenes, it is important to investigate the behavior of EMF with only a single guest metal ion inside, which would allow excluding the anisotropic effects associated with the low symmetry of the Sc 2 C 2 complex.…”